data_6613 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6613 _Entry.Title ; Structure and dynamics of coxsackievirus B4 2A proteinase, an enzyme involved in the aetiology of heart disease ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2005-04-28 _Entry.Accession_date 2005-05-12 _Entry.Last_release_date 2006-04-10 _Entry.Original_release_date 2006-04-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 N. Baxter . J. . 6613 2 A. Roetzer . . . 6613 3 H. Liebig . D. . 6613 4 S. Sedelnikova . E. . 6613 5 A. Hounslow . M. . 6613 6 T. Skern . . . 6613 7 J. Waltho . P. . 6613 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6613 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 848 6613 '13C chemical shifts' 573 6613 '15N chemical shifts' 125 6613 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-10 2005-04-28 original author . 6613 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6613 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16415022 _Citation.Full_citation . _Citation.Title ; Structure and dynamics of coxsackievirus B4 2A proteinase, an enzyme involved in the etiology of heart disease ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full . _Citation.Journal_volume 80 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1451 _Citation.Page_last 1462 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Baxter . J. . 6613 1 2 A. Roetzer . . . 6613 1 3 H. Liebig . D. . 6613 1 4 S. Sedelnikova . E. . 6613 1 5 A. Hounslow . M. . 6613 1 6 T. Skern . . . 6613 1 7 J. Waltho . P. . 6613 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'beta barrel' 6613 1 'coordinated zinc ion' 6613 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_2A_proteinase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_2A_proteinase _Assembly.Entry_ID 6613 _Assembly.ID 1 _Assembly.Name '2A proteinase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6613 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 '2A proteinase' 1 $2A_proteinase . . . native . . . . . 6613 1 2 'ZINC (II) ION' 2 $ZN . . . native . . . . . 6613 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 72 72 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6613 1 2 coordination single . 1 . 1 CYS 74 74 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6613 1 3 coordination single . 1 . 1 HIS 134 134 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6613 1 4 coordination single . 1 . 1 CYS 132 132 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6613 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1Z8R . . . . . . 6613 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '2A proteinase' system 6613 1 '2A proteinase' abbreviation 6613 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2A_proteinase _Entity.Sf_category entity _Entity.Sf_framecode 2A_proteinase _Entity.Entry_ID 6613 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '2A proteinase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAHHHHHHERASLITTGPYG HQSGAVYVGNYKVVNRHLAT HVDWQNCVWEDYNRDLLVST TTAHGCDTIARCQCTTGVYF CASKSKHYPVSFEGPGLVEV QESEYYPKRYQSHVLLATGF SEPGDAGGILRCEHGVIGLV TMGGEGVVGFADVRDLLWLE DDAMEQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 166 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . GenBank ABF19105 . 'polyprotein [Human coxsackievirus B4]' . . . . . 95.18 2183 99.37 99.37 5.05e-91 . . . . 6613 1 . . SWISS-PROT P08292 . 'Genome polyprotein [Contains: Protein VP0 (VP4-VP2); Protein VP4 (Virion protein 4) (P1A); Protein VP2 (Virion protein 2) (P1B); Protein VP3 (Virion protein 3) (P1C); Protein VP1 (Virion protein 1) (P1D); Picornain 2A (Protein 2A) (P2A); Protein 2B (P2B); Protein 2C (P2C); Protein 3A (P3A); Protein 3B (P3B) (VPg); Picornain 3C (Protease 3C) (P3C); RNA-directed RNA polymerase 3D-POL (P3D-POL)]' . . . . . 95.18 2183 99.37 99.37 6.27e-91 . . . . 6613 1 . . PDB 1Z8R . '2a Cysteine Proteinase From Human Coxsackievirus B4 (Strain Jvb BENSCHOTEN NEW YORK 51)' . . . . . 100.00 166 100.00 100.00 4.96e-94 . . . . 6613 1 . . EMBL CAA29172 . 'polyprotein CB4 [Human coxsackievirus B4]' . . . . . 95.18 2183 99.37 99.37 6.27e-91 . . . . 6613 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '2A proteinase' common 6613 1 '2A proteinase' abbreviation 6613 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -15 MET . 6613 1 2 -14 ALA . 6613 1 3 -13 HIS . 6613 1 4 -12 HIS . 6613 1 5 -11 HIS . 6613 1 6 -10 HIS . 6613 1 7 -9 HIS . 6613 1 8 -8 HIS . 6613 1 9 -7 GLU . 6613 1 10 -6 ARG . 6613 1 11 -5 ALA . 6613 1 12 -4 SER . 6613 1 13 -3 LEU . 6613 1 14 -2 ILE . 6613 1 15 -1 THR . 6613 1 16 0 THR . 6613 1 17 1 GLY . 6613 1 18 2 PRO . 6613 1 19 3 TYR . 6613 1 20 4 GLY . 6613 1 21 5 HIS . 6613 1 22 6 GLN . 6613 1 23 7 SER . 6613 1 24 8 GLY . 6613 1 25 9 ALA . 6613 1 26 10 VAL . 6613 1 27 11 TYR . 6613 1 28 12 VAL . 6613 1 29 13 GLY . 6613 1 30 14 ASN . 6613 1 31 15 TYR . 6613 1 32 16 LYS . 6613 1 33 17 VAL . 6613 1 34 18 VAL . 6613 1 35 19 ASN . 6613 1 36 20 ARG . 6613 1 37 21 HIS . 6613 1 38 22 LEU . 6613 1 39 23 ALA . 6613 1 40 24 THR . 6613 1 41 25 HIS . 6613 1 42 26 VAL . 6613 1 43 27 ASP . 6613 1 44 28 TRP . 6613 1 45 29 GLN . 6613 1 46 30 ASN . 6613 1 47 31 CYS . 6613 1 48 32 VAL . 6613 1 49 33 TRP . 6613 1 50 34 GLU . 6613 1 51 35 ASP . 6613 1 52 36 TYR . 6613 1 53 37 ASN . 6613 1 54 38 ARG . 6613 1 55 39 ASP . 6613 1 56 40 LEU . 6613 1 57 41 LEU . 6613 1 58 42 VAL . 6613 1 59 43 SER . 6613 1 60 44 THR . 6613 1 61 45 THR . 6613 1 62 46 THR . 6613 1 63 47 ALA . 6613 1 64 48 HIS . 6613 1 65 49 GLY . 6613 1 66 50 CYS . 6613 1 67 51 ASP . 6613 1 68 52 THR . 6613 1 69 53 ILE . 6613 1 70 54 ALA . 6613 1 71 55 ARG . 6613 1 72 56 CYS . 6613 1 73 57 GLN . 6613 1 74 58 CYS . 6613 1 75 59 THR . 6613 1 76 60 THR . 6613 1 77 61 GLY . 6613 1 78 62 VAL . 6613 1 79 63 TYR . 6613 1 80 64 PHE . 6613 1 81 65 CYS . 6613 1 82 66 ALA . 6613 1 83 67 SER . 6613 1 84 68 LYS . 6613 1 85 69 SER . 6613 1 86 70 LYS . 6613 1 87 71 HIS . 6613 1 88 72 TYR . 6613 1 89 73 PRO . 6613 1 90 74 VAL . 6613 1 91 75 SER . 6613 1 92 76 PHE . 6613 1 93 77 GLU . 6613 1 94 78 GLY . 6613 1 95 79 PRO . 6613 1 96 80 GLY . 6613 1 97 81 LEU . 6613 1 98 82 VAL . 6613 1 99 83 GLU . 6613 1 100 84 VAL . 6613 1 101 85 GLN . 6613 1 102 86 GLU . 6613 1 103 87 SER . 6613 1 104 88 GLU . 6613 1 105 89 TYR . 6613 1 106 90 TYR . 6613 1 107 91 PRO . 6613 1 108 92 LYS . 6613 1 109 93 ARG . 6613 1 110 94 TYR . 6613 1 111 95 GLN . 6613 1 112 96 SER . 6613 1 113 97 HIS . 6613 1 114 98 VAL . 6613 1 115 99 LEU . 6613 1 116 100 LEU . 6613 1 117 101 ALA . 6613 1 118 102 THR . 6613 1 119 103 GLY . 6613 1 120 104 PHE . 6613 1 121 105 SER . 6613 1 122 106 GLU . 6613 1 123 107 PRO . 6613 1 124 108 GLY . 6613 1 125 109 ASP . 6613 1 126 110 ALA . 6613 1 127 111 GLY . 6613 1 128 112 GLY . 6613 1 129 113 ILE . 6613 1 130 114 LEU . 6613 1 131 115 ARG . 6613 1 132 116 CYS . 6613 1 133 117 GLU . 6613 1 134 118 HIS . 6613 1 135 119 GLY . 6613 1 136 120 VAL . 6613 1 137 121 ILE . 6613 1 138 122 GLY . 6613 1 139 123 LEU . 6613 1 140 124 VAL . 6613 1 141 125 THR . 6613 1 142 126 MET . 6613 1 143 127 GLY . 6613 1 144 128 GLY . 6613 1 145 129 GLU . 6613 1 146 130 GLY . 6613 1 147 131 VAL . 6613 1 148 132 VAL . 6613 1 149 133 GLY . 6613 1 150 134 PHE . 6613 1 151 135 ALA . 6613 1 152 136 ASP . 6613 1 153 137 VAL . 6613 1 154 138 ARG . 6613 1 155 139 ASP . 6613 1 156 140 LEU . 6613 1 157 141 LEU . 6613 1 158 142 TRP . 6613 1 159 143 LEU . 6613 1 160 144 GLU . 6613 1 161 145 ASP . 6613 1 162 146 ASP . 6613 1 163 147 ALA . 6613 1 164 148 MET . 6613 1 165 149 GLU . 6613 1 166 150 GLN . 6613 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6613 1 . ALA 2 2 6613 1 . HIS 3 3 6613 1 . HIS 4 4 6613 1 . HIS 5 5 6613 1 . HIS 6 6 6613 1 . HIS 7 7 6613 1 . HIS 8 8 6613 1 . GLU 9 9 6613 1 . ARG 10 10 6613 1 . ALA 11 11 6613 1 . SER 12 12 6613 1 . LEU 13 13 6613 1 . ILE 14 14 6613 1 . THR 15 15 6613 1 . THR 16 16 6613 1 . GLY 17 17 6613 1 . PRO 18 18 6613 1 . TYR 19 19 6613 1 . GLY 20 20 6613 1 . HIS 21 21 6613 1 . GLN 22 22 6613 1 . SER 23 23 6613 1 . GLY 24 24 6613 1 . ALA 25 25 6613 1 . VAL 26 26 6613 1 . TYR 27 27 6613 1 . VAL 28 28 6613 1 . GLY 29 29 6613 1 . ASN 30 30 6613 1 . TYR 31 31 6613 1 . LYS 32 32 6613 1 . VAL 33 33 6613 1 . VAL 34 34 6613 1 . ASN 35 35 6613 1 . ARG 36 36 6613 1 . HIS 37 37 6613 1 . LEU 38 38 6613 1 . ALA 39 39 6613 1 . THR 40 40 6613 1 . HIS 41 41 6613 1 . VAL 42 42 6613 1 . ASP 43 43 6613 1 . TRP 44 44 6613 1 . GLN 45 45 6613 1 . ASN 46 46 6613 1 . CYS 47 47 6613 1 . VAL 48 48 6613 1 . TRP 49 49 6613 1 . GLU 50 50 6613 1 . ASP 51 51 6613 1 . TYR 52 52 6613 1 . ASN 53 53 6613 1 . ARG 54 54 6613 1 . ASP 55 55 6613 1 . LEU 56 56 6613 1 . LEU 57 57 6613 1 . VAL 58 58 6613 1 . SER 59 59 6613 1 . THR 60 60 6613 1 . THR 61 61 6613 1 . THR 62 62 6613 1 . ALA 63 63 6613 1 . HIS 64 64 6613 1 . GLY 65 65 6613 1 . CYS 66 66 6613 1 . ASP 67 67 6613 1 . THR 68 68 6613 1 . ILE 69 69 6613 1 . ALA 70 70 6613 1 . ARG 71 71 6613 1 . CYS 72 72 6613 1 . GLN 73 73 6613 1 . CYS 74 74 6613 1 . THR 75 75 6613 1 . THR 76 76 6613 1 . GLY 77 77 6613 1 . VAL 78 78 6613 1 . TYR 79 79 6613 1 . PHE 80 80 6613 1 . CYS 81 81 6613 1 . ALA 82 82 6613 1 . SER 83 83 6613 1 . LYS 84 84 6613 1 . SER 85 85 6613 1 . LYS 86 86 6613 1 . HIS 87 87 6613 1 . TYR 88 88 6613 1 . PRO 89 89 6613 1 . VAL 90 90 6613 1 . SER 91 91 6613 1 . PHE 92 92 6613 1 . GLU 93 93 6613 1 . GLY 94 94 6613 1 . PRO 95 95 6613 1 . GLY 96 96 6613 1 . LEU 97 97 6613 1 . VAL 98 98 6613 1 . GLU 99 99 6613 1 . VAL 100 100 6613 1 . GLN 101 101 6613 1 . GLU 102 102 6613 1 . SER 103 103 6613 1 . GLU 104 104 6613 1 . TYR 105 105 6613 1 . TYR 106 106 6613 1 . PRO 107 107 6613 1 . LYS 108 108 6613 1 . ARG 109 109 6613 1 . TYR 110 110 6613 1 . GLN 111 111 6613 1 . SER 112 112 6613 1 . HIS 113 113 6613 1 . VAL 114 114 6613 1 . LEU 115 115 6613 1 . LEU 116 116 6613 1 . ALA 117 117 6613 1 . THR 118 118 6613 1 . GLY 119 119 6613 1 . PHE 120 120 6613 1 . SER 121 121 6613 1 . GLU 122 122 6613 1 . PRO 123 123 6613 1 . GLY 124 124 6613 1 . ASP 125 125 6613 1 . ALA 126 126 6613 1 . GLY 127 127 6613 1 . GLY 128 128 6613 1 . ILE 129 129 6613 1 . LEU 130 130 6613 1 . ARG 131 131 6613 1 . CYS 132 132 6613 1 . GLU 133 133 6613 1 . HIS 134 134 6613 1 . GLY 135 135 6613 1 . VAL 136 136 6613 1 . ILE 137 137 6613 1 . GLY 138 138 6613 1 . LEU 139 139 6613 1 . VAL 140 140 6613 1 . THR 141 141 6613 1 . MET 142 142 6613 1 . GLY 143 143 6613 1 . GLY 144 144 6613 1 . GLU 145 145 6613 1 . GLY 146 146 6613 1 . VAL 147 147 6613 1 . VAL 148 148 6613 1 . GLY 149 149 6613 1 . PHE 150 150 6613 1 . ALA 151 151 6613 1 . ASP 152 152 6613 1 . VAL 153 153 6613 1 . ARG 154 154 6613 1 . ASP 155 155 6613 1 . LEU 156 156 6613 1 . LEU 157 157 6613 1 . TRP 158 158 6613 1 . LEU 159 159 6613 1 . GLU 160 160 6613 1 . ASP 161 161 6613 1 . ASP 162 162 6613 1 . ALA 163 163 6613 1 . MET 164 164 6613 1 . GLU 165 165 6613 1 . GLN 166 166 6613 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6613 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 6613 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6613 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $2A_proteinase . 138949 virus . 'Enterovirus Coxsackievirus B4' 'Human enterovirus B' . . Viruses . Enterovirus 'Coxsackievirus B4' . . . . . . . . . . . . . . . . . . . . . 6613 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6613 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $2A_proteinase . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6613 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 6613 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:23:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Zn+2] SMILES ACDLabs 10.04 6613 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6613 ZN [Zn++] SMILES CACTVS 3.341 6613 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6613 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6613 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 6613 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6613 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 6613 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6613 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6613 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6613 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '2A proteinase' [U-15N] . . 1 $2A_proteinase . . 0.25 . . mM . . . . 6613 1 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 6613 1 3 DTT . . . . . . . 10 . . mM . . . . 6613 1 4 H2O . . . . . . . 90 . . % . . . . 6613 1 5 D2O . . . . . . . 10 . . % . . . . 6613 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6613 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '2A proteinase' '[U-13C; U-15N]' . . 1 $2A_proteinase . . 0.25 . . mM . . . . 6613 2 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 6613 2 3 DTT . . . . . . . 10 . . mM . . . . 6613 2 4 H2O . . . . . . . 90 . . % . . . . 6613 2 5 D2O . . . . . . . 10 . . % . . . . 6613 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6613 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '2A proteinase' '[U-13C; U-15N]' . . 1 $2A_proteinase . . 0.50 . . mM . . . . 6613 3 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 6613 3 3 DTT . . . . . . . 10 . . mM . . . . 6613 3 4 H2O . . . . . . . 90 . . % . . . . 6613 3 5 D2O . . . . . . . 10 . . % . . . . 6613 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 6613 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '2A proteinase' '[U-13C; U-15N]' . . 1 $2A_proteinase . . 0.25 . . mM . . . . 6613 4 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 6613 4 3 DTT . . . . . . . 10 . . mM . . . . 6613 4 4 D2O . . . . . . . 100 . . % . . . . 6613 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6613 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.6 . pH 6613 1 temperature 303 . K 6613 1 'ionic strength' 50 . mM 6613 1 pressure 1 . atm 6613 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6613 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6613 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6613 _Software.ID 2 _Software.Name FELIX _Software.Version 2000 _Software.Details 'Accelrys Inc, San Diego, CA' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6613 2 'data analysis' 6613 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6613 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details 'Brunger, et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6613 3 refinement 6613 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6613 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6613 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 6613 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6613 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 'simultaneously acquired 15N- and 13C-edited 3D NOESY' . 1 $NMR_applied_experiment . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6613 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 6613 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'simultaneously acquired 15N- and 13C-edited 3D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6613 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal cylindrical parallel 1 $entry_citation . . 1 $entry_citation 6613 1 C 13 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 internal cylindrical parallel 1 $entry_citation . . 1 $entry_citation 6613 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 internal cylindrical parallel 1 $entry_citation . . 1 $entry_citation 6613 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6613 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6613 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 24 24 GLY C C 13 172.159 0.05 . 1 . . . . . . . . 6613 1 2 . 1 1 24 24 GLY CA C 13 46.209 0.05 . 1 . . . . . . . . 6613 1 3 . 1 1 24 24 GLY HA2 H 1 3.732 0.005 . 2 . . . . . . . . 6613 1 4 . 1 1 24 24 GLY HA3 H 1 3.794 0.005 . 2 . . . . . . . . 6613 1 5 . 1 1 25 25 ALA N N 15 119.167 0.05 . 1 . . . . . . . . 6613 1 6 . 1 1 25 25 ALA H H 1 7.632 0.005 . 1 . . . . . . . . 6613 1 7 . 1 1 25 25 ALA C C 13 174.294 0.05 . 1 . . . . . . . . 6613 1 8 . 1 1 25 25 ALA CA C 13 50.705 0.05 . 1 . . . . . . . . 6613 1 9 . 1 1 25 25 ALA HA H 1 4.707 0.005 . 1 . . . . . . . . 6613 1 10 . 1 1 25 25 ALA CB C 13 22.160 0.05 . 1 . . . . . . . . 6613 1 11 . 1 1 25 25 ALA HB1 H 1 0.987 0.005 . 1 . . . . . . . . 6613 1 12 . 1 1 25 25 ALA HB2 H 1 0.987 0.005 . 1 . . . . . . . . 6613 1 13 . 1 1 25 25 ALA HB3 H 1 0.987 0.005 . 1 . . . . . . . . 6613 1 14 . 1 1 26 26 VAL N N 15 117.251 0.05 . 1 . . . . . . . . 6613 1 15 . 1 1 26 26 VAL H H 1 8.485 0.005 . 1 . . . . . . . . 6613 1 16 . 1 1 26 26 VAL C C 13 174.192 0.05 . 1 . . . . . . . . 6613 1 17 . 1 1 26 26 VAL CA C 13 60.922 0.05 . 1 . . . . . . . . 6613 1 18 . 1 1 26 26 VAL HA H 1 4.273 0.005 . 1 . . . . . . . . 6613 1 19 . 1 1 26 26 VAL CB C 13 34.317 0.05 . 1 . . . . . . . . 6613 1 20 . 1 1 26 26 VAL HB H 1 1.848 0.005 . 1 . . . . . . . . 6613 1 21 . 1 1 26 26 VAL CG1 C 13 22.100 0.05 . 1 . . . . . . . . 6613 1 22 . 1 1 26 26 VAL HG11 H 1 0.811 0.005 . 1 . . . . . . . . 6613 1 23 . 1 1 26 26 VAL HG12 H 1 0.811 0.005 . 1 . . . . . . . . 6613 1 24 . 1 1 26 26 VAL HG13 H 1 0.811 0.005 . 1 . . . . . . . . 6613 1 25 . 1 1 26 26 VAL CG2 C 13 22.100 0.05 . 1 . . . . . . . . 6613 1 26 . 1 1 26 26 VAL HG21 H 1 0.811 0.005 . 1 . . . . . . . . 6613 1 27 . 1 1 26 26 VAL HG22 H 1 0.811 0.005 . 1 . . . . . . . . 6613 1 28 . 1 1 26 26 VAL HG23 H 1 0.811 0.005 . 1 . . . . . . . . 6613 1 29 . 1 1 27 27 TYR N N 15 127.387 0.05 . 1 . . . . . . . . 6613 1 30 . 1 1 27 27 TYR H H 1 9.499 0.005 . 1 . . . . . . . . 6613 1 31 . 1 1 27 27 TYR C C 13 173.959 0.05 . 1 . . . . . . . . 6613 1 32 . 1 1 27 27 TYR CA C 13 57.453 0.05 . 1 . . . . . . . . 6613 1 33 . 1 1 27 27 TYR HA H 1 5.188 0.005 . 1 . . . . . . . . 6613 1 34 . 1 1 27 27 TYR CB C 13 38.970 0.05 . 1 . . . . . . . . 6613 1 35 . 1 1 27 27 TYR HB2 H 1 2.956 0.005 . 2 . . . . . . . . 6613 1 36 . 1 1 27 27 TYR HB3 H 1 3.029 0.005 . 2 . . . . . . . . 6613 1 37 . 1 1 27 27 TYR CD1 C 13 133.676 0.05 . 1 . . . . . . . . 6613 1 38 . 1 1 27 27 TYR CD2 C 13 133.676 0.05 . 1 . . . . . . . . 6613 1 39 . 1 1 27 27 TYR HD1 H 1 7.090 0.005 . 1 . . . . . . . . 6613 1 40 . 1 1 27 27 TYR HD2 H 1 7.090 0.005 . 1 . . . . . . . . 6613 1 41 . 1 1 27 27 TYR CE1 C 13 118.645 0.05 . 1 . . . . . . . . 6613 1 42 . 1 1 27 27 TYR CE2 C 13 118.645 0.05 . 1 . . . . . . . . 6613 1 43 . 1 1 27 27 TYR HE1 H 1 7.028 0.005 . 1 . . . . . . . . 6613 1 44 . 1 1 27 27 TYR HE2 H 1 7.028 0.005 . 1 . . . . . . . . 6613 1 45 . 1 1 28 28 VAL N N 15 123.849 0.05 . 1 . . . . . . . . 6613 1 46 . 1 1 28 28 VAL H H 1 7.938 0.005 . 1 . . . . . . . . 6613 1 47 . 1 1 28 28 VAL C C 13 175.199 0.05 . 1 . . . . . . . . 6613 1 48 . 1 1 28 28 VAL CA C 13 58.711 0.05 . 1 . . . . . . . . 6613 1 49 . 1 1 28 28 VAL HA H 1 4.393 0.005 . 1 . . . . . . . . 6613 1 50 . 1 1 28 28 VAL CB C 13 33.914 0.05 . 1 . . . . . . . . 6613 1 51 . 1 1 28 28 VAL HB H 1 1.680 0.005 . 1 . . . . . . . . 6613 1 52 . 1 1 28 28 VAL CG1 C 13 20.503 0.05 . 1 . . . . . . . . 6613 1 53 . 1 1 28 28 VAL HG21 H 1 0.628 0.005 . 1 . . . . . . . . 6613 1 54 . 1 1 28 28 VAL HG22 H 1 0.628 0.005 . 1 . . . . . . . . 6613 1 55 . 1 1 28 28 VAL HG23 H 1 0.628 0.005 . 1 . . . . . . . . 6613 1 56 . 1 1 28 28 VAL CG2 C 13 21.319 0.05 . 1 . . . . . . . . 6613 1 57 . 1 1 28 28 VAL HG11 H 1 0.814 0.005 . 1 . . . . . . . . 6613 1 58 . 1 1 28 28 VAL HG12 H 1 0.814 0.005 . 1 . . . . . . . . 6613 1 59 . 1 1 28 28 VAL HG13 H 1 0.814 0.005 . 1 . . . . . . . . 6613 1 60 . 1 1 29 29 GLY N N 15 115.400 0.05 . 1 . . . . . . . . 6613 1 61 . 1 1 29 29 GLY H H 1 8.666 0.005 . 1 . . . . . . . . 6613 1 62 . 1 1 29 29 GLY C C 13 175.521 0.05 . 1 . . . . . . . . 6613 1 63 . 1 1 29 29 GLY CA C 13 47.079 0.05 . 1 . . . . . . . . 6613 1 64 . 1 1 29 29 GLY HA2 H 1 3.466 0.005 . 2 . . . . . . . . 6613 1 65 . 1 1 29 29 GLY HA3 H 1 4.087 0.005 . 2 . . . . . . . . 6613 1 66 . 1 1 30 30 ASN N N 15 127.082 0.05 . 1 . . . . . . . . 6613 1 67 . 1 1 30 30 ASN H H 1 8.729 0.005 . 1 . . . . . . . . 6613 1 68 . 1 1 30 30 ASN C C 13 173.750 0.05 . 1 . . . . . . . . 6613 1 69 . 1 1 30 30 ASN CA C 13 53.454 0.05 . 1 . . . . . . . . 6613 1 70 . 1 1 30 30 ASN HA H 1 4.965 0.005 . 1 . . . . . . . . 6613 1 71 . 1 1 30 30 ASN CB C 13 38.464 0.05 . 1 . . . . . . . . 6613 1 72 . 1 1 30 30 ASN HB2 H 1 2.173 0.005 . 2 . . . . . . . . 6613 1 73 . 1 1 30 30 ASN HB3 H 1 2.991 0.005 . 2 . . . . . . . . 6613 1 74 . 1 1 31 31 TYR N N 15 116.755 0.05 . 1 . . . . . . . . 6613 1 75 . 1 1 31 31 TYR H H 1 8.448 0.005 . 1 . . . . . . . . 6613 1 76 . 1 1 31 31 TYR C C 13 174.855 0.05 . 1 . . . . . . . . 6613 1 77 . 1 1 31 31 TYR CA C 13 57.279 0.05 . 1 . . . . . . . . 6613 1 78 . 1 1 31 31 TYR HA H 1 5.611 0.005 . 1 . . . . . . . . 6613 1 79 . 1 1 31 31 TYR CB C 13 42.362 0.05 . 1 . . . . . . . . 6613 1 80 . 1 1 31 31 TYR HB2 H 1 2.862 0.005 . 2 . . . . . . . . 6613 1 81 . 1 1 31 31 TYR HB3 H 1 2.992 0.005 . 2 . . . . . . . . 6613 1 82 . 1 1 31 31 TYR CD1 C 13 133.799 0.05 . 1 . . . . . . . . 6613 1 83 . 1 1 31 31 TYR CD2 C 13 133.799 0.05 . 1 . . . . . . . . 6613 1 84 . 1 1 31 31 TYR HD1 H 1 7.192 0.005 . 1 . . . . . . . . 6613 1 85 . 1 1 31 31 TYR HD2 H 1 7.192 0.005 . 1 . . . . . . . . 6613 1 86 . 1 1 31 31 TYR CE1 C 13 118.110 0.05 . 1 . . . . . . . . 6613 1 87 . 1 1 31 31 TYR CE2 C 13 118.110 0.05 . 1 . . . . . . . . 6613 1 88 . 1 1 31 31 TYR HE1 H 1 7.040 0.005 . 1 . . . . . . . . 6613 1 89 . 1 1 31 31 TYR HE2 H 1 7.040 0.005 . 1 . . . . . . . . 6613 1 90 . 1 1 32 32 LYS N N 15 124.823 0.05 . 1 . . . . . . . . 6613 1 91 . 1 1 32 32 LYS H H 1 9.312 0.005 . 1 . . . . . . . . 6613 1 92 . 1 1 32 32 LYS C C 13 174.413 0.05 . 1 . . . . . . . . 6613 1 93 . 1 1 32 32 LYS CA C 13 54.154 0.05 . 1 . . . . . . . . 6613 1 94 . 1 1 32 32 LYS HA H 1 4.960 0.005 . 1 . . . . . . . . 6613 1 95 . 1 1 32 32 LYS CB C 13 35.683 0.05 . 1 . . . . . . . . 6613 1 96 . 1 1 32 32 LYS HB2 H 1 1.268 0.005 . 2 . . . . . . . . 6613 1 97 . 1 1 32 32 LYS HB3 H 1 1.671 0.005 . 2 . . . . . . . . 6613 1 98 . 1 1 32 32 LYS CG C 13 25.334 0.05 . 1 . . . . . . . . 6613 1 99 . 1 1 32 32 LYS HG2 H 1 0.572 0.005 . 2 . . . . . . . . 6613 1 100 . 1 1 32 32 LYS HG3 H 1 0.639 0.005 . 2 . . . . . . . . 6613 1 101 . 1 1 32 32 LYS CD C 13 30.071 0.05 . 1 . . . . . . . . 6613 1 102 . 1 1 32 32 LYS HD2 H 1 1.478 0.005 . 2 . . . . . . . . 6613 1 103 . 1 1 32 32 LYS HD3 H 1 1.561 0.005 . 2 . . . . . . . . 6613 1 104 . 1 1 32 32 LYS CE C 13 41.773 0.05 . 1 . . . . . . . . 6613 1 105 . 1 1 32 32 LYS HE2 H 1 2.493 0.005 . 2 . . . . . . . . 6613 1 106 . 1 1 32 32 LYS HE3 H 1 2.692 0.005 . 2 . . . . . . . . 6613 1 107 . 1 1 33 33 VAL N N 15 127.358 0.05 . 1 . . . . . . . . 6613 1 108 . 1 1 33 33 VAL H H 1 9.263 0.005 . 1 . . . . . . . . 6613 1 109 . 1 1 33 33 VAL C C 13 174.089 0.05 . 1 . . . . . . . . 6613 1 110 . 1 1 33 33 VAL CA C 13 61.032 0.05 . 1 . . . . . . . . 6613 1 111 . 1 1 33 33 VAL HA H 1 4.725 0.005 . 1 . . . . . . . . 6613 1 112 . 1 1 33 33 VAL CB C 13 32.580 0.05 . 1 . . . . . . . . 6613 1 113 . 1 1 33 33 VAL HB H 1 1.908 0.005 . 1 . . . . . . . . 6613 1 114 . 1 1 33 33 VAL CG1 C 13 21.391 0.05 . 1 . . . . . . . . 6613 1 115 . 1 1 33 33 VAL HG11 H 1 0.713 0.005 . 1 . . . . . . . . 6613 1 116 . 1 1 33 33 VAL HG12 H 1 0.713 0.005 . 1 . . . . . . . . 6613 1 117 . 1 1 33 33 VAL HG13 H 1 0.713 0.005 . 1 . . . . . . . . 6613 1 118 . 1 1 33 33 VAL CG2 C 13 22.448 0.05 . 1 . . . . . . . . 6613 1 119 . 1 1 33 33 VAL HG21 H 1 0.786 0.005 . 1 . . . . . . . . 6613 1 120 . 1 1 33 33 VAL HG22 H 1 0.786 0.005 . 1 . . . . . . . . 6613 1 121 . 1 1 33 33 VAL HG23 H 1 0.786 0.005 . 1 . . . . . . . . 6613 1 122 . 1 1 34 34 VAL N N 15 122.573 0.05 . 1 . . . . . . . . 6613 1 123 . 1 1 34 34 VAL H H 1 9.021 0.005 . 1 . . . . . . . . 6613 1 124 . 1 1 34 34 VAL C C 13 172.144 0.05 . 1 . . . . . . . . 6613 1 125 . 1 1 34 34 VAL CA C 13 57.849 0.05 . 1 . . . . . . . . 6613 1 126 . 1 1 34 34 VAL HA H 1 4.773 0.005 . 1 . . . . . . . . 6613 1 127 . 1 1 34 34 VAL CB C 13 37.527 0.05 . 1 . . . . . . . . 6613 1 128 . 1 1 34 34 VAL HB H 1 1.819 0.005 . 1 . . . . . . . . 6613 1 129 . 1 1 34 34 VAL CG1 C 13 20.240 0.05 . 1 . . . . . . . . 6613 1 130 . 1 1 34 34 VAL HG11 H 1 0.725 0.005 . 1 . . . . . . . . 6613 1 131 . 1 1 34 34 VAL HG12 H 1 0.725 0.005 . 1 . . . . . . . . 6613 1 132 . 1 1 34 34 VAL HG13 H 1 0.725 0.005 . 1 . . . . . . . . 6613 1 133 . 1 1 34 34 VAL CG2 C 13 20.822 0.05 . 1 . . . . . . . . 6613 1 134 . 1 1 34 34 VAL HG21 H 1 0.923 0.005 . 1 . . . . . . . . 6613 1 135 . 1 1 34 34 VAL HG22 H 1 0.923 0.005 . 1 . . . . . . . . 6613 1 136 . 1 1 34 34 VAL HG23 H 1 0.923 0.005 . 1 . . . . . . . . 6613 1 137 . 1 1 35 35 ASN C C 13 177.198 0.05 . 1 . . . . . . . . 6613 1 138 . 1 1 35 35 ASN CA C 13 54.755 0.05 . 1 . . . . . . . . 6613 1 139 . 1 1 35 35 ASN HA H 1 5.011 0.005 . 1 . . . . . . . . 6613 1 140 . 1 1 35 35 ASN CB C 13 38.768 0.05 . 1 . . . . . . . . 6613 1 141 . 1 1 35 35 ASN HB2 H 1 1.883 0.005 . 2 . . . . . . . . 6613 1 142 . 1 1 35 35 ASN HB3 H 1 2.677 0.005 . 2 . . . . . . . . 6613 1 143 . 1 1 36 36 ARG N N 15 127.893 0.05 . 1 . . . . . . . . 6613 1 144 . 1 1 36 36 ARG H H 1 7.567 0.005 . 1 . . . . . . . . 6613 1 145 . 1 1 36 36 ARG C C 13 178.353 0.05 . 1 . . . . . . . . 6613 1 146 . 1 1 36 36 ARG CA C 13 58.497 0.05 . 1 . . . . . . . . 6613 1 147 . 1 1 36 36 ARG CB C 13 25.462 0.05 . 1 . . . . . . . . 6613 1 148 . 1 1 37 37 HIS N N 15 110.743 0.05 . 1 . . . . . . . . 6613 1 149 . 1 1 37 37 HIS H H 1 8.108 0.005 . 1 . . . . . . . . 6613 1 150 . 1 1 37 37 HIS C C 13 174.023 0.05 . 1 . . . . . . . . 6613 1 151 . 1 1 37 37 HIS CA C 13 58.358 0.05 . 1 . . . . . . . . 6613 1 152 . 1 1 37 37 HIS HA H 1 4.412 0.005 . 1 . . . . . . . . 6613 1 153 . 1 1 37 37 HIS CB C 13 27.335 0.05 . 1 . . . . . . . . 6613 1 154 . 1 1 37 37 HIS HB2 H 1 3.810 0.005 . 2 . . . . . . . . 6613 1 155 . 1 1 37 37 HIS HB3 H 1 3.886 0.005 . 2 . . . . . . . . 6613 1 156 . 1 1 38 38 LEU N N 15 117.511 0.05 . 1 . . . . . . . . 6613 1 157 . 1 1 38 38 LEU H H 1 6.790 0.005 . 1 . . . . . . . . 6613 1 158 . 1 1 38 38 LEU C C 13 176.769 0.05 . 1 . . . . . . . . 6613 1 159 . 1 1 38 38 LEU CA C 13 53.362 0.05 . 1 . . . . . . . . 6613 1 160 . 1 1 38 38 LEU HA H 1 4.347 0.005 . 1 . . . . . . . . 6613 1 161 . 1 1 38 38 LEU CB C 13 42.277 0.05 . 1 . . . . . . . . 6613 1 162 . 1 1 38 38 LEU HB2 H 1 1.357 0.005 . 2 . . . . . . . . 6613 1 163 . 1 1 38 38 LEU HB3 H 1 1.492 0.005 . 2 . . . . . . . . 6613 1 164 . 1 1 38 38 LEU CG C 13 25.187 0.05 . 1 . . . . . . . . 6613 1 165 . 1 1 38 38 LEU HG H 1 1.312 0.005 . 1 . . . . . . . . 6613 1 166 . 1 1 38 38 LEU CD1 C 13 25.187 0.05 . 1 . . . . . . . . 6613 1 167 . 1 1 38 38 LEU HD11 H 1 0.633 0.005 . 1 . . . . . . . . 6613 1 168 . 1 1 38 38 LEU HD12 H 1 0.633 0.005 . 1 . . . . . . . . 6613 1 169 . 1 1 38 38 LEU HD13 H 1 0.633 0.005 . 1 . . . . . . . . 6613 1 170 . 1 1 38 38 LEU CD2 C 13 25.187 0.05 . 1 . . . . . . . . 6613 1 171 . 1 1 38 38 LEU HD21 H 1 0.633 0.005 . 1 . . . . . . . . 6613 1 172 . 1 1 38 38 LEU HD22 H 1 0.633 0.005 . 1 . . . . . . . . 6613 1 173 . 1 1 38 38 LEU HD23 H 1 0.633 0.005 . 1 . . . . . . . . 6613 1 174 . 1 1 39 39 ALA N N 15 124.727 0.05 . 1 . . . . . . . . 6613 1 175 . 1 1 39 39 ALA H H 1 7.035 0.005 . 1 . . . . . . . . 6613 1 176 . 1 1 39 39 ALA C C 13 178.005 0.05 . 1 . . . . . . . . 6613 1 177 . 1 1 39 39 ALA CA C 13 52.711 0.05 . 1 . . . . . . . . 6613 1 178 . 1 1 39 39 ALA HA H 1 4.283 0.005 . 1 . . . . . . . . 6613 1 179 . 1 1 39 39 ALA CB C 13 20.057 0.05 . 1 . . . . . . . . 6613 1 180 . 1 1 39 39 ALA HB1 H 1 1.151 0.005 . 1 . . . . . . . . 6613 1 181 . 1 1 39 39 ALA HB2 H 1 1.151 0.005 . 1 . . . . . . . . 6613 1 182 . 1 1 39 39 ALA HB3 H 1 1.151 0.005 . 1 . . . . . . . . 6613 1 183 . 1 1 40 40 THR N N 15 115.280 0.05 . 1 . . . . . . . . 6613 1 184 . 1 1 40 40 THR H H 1 9.429 0.005 . 1 . . . . . . . . 6613 1 185 . 1 1 40 40 THR C C 13 175.691 0.05 . 1 . . . . . . . . 6613 1 186 . 1 1 40 40 THR CA C 13 60.707 0.05 . 1 . . . . . . . . 6613 1 187 . 1 1 40 40 THR HA H 1 4.707 0.005 . 1 . . . . . . . . 6613 1 188 . 1 1 40 40 THR CB C 13 72.148 0.05 . 1 . . . . . . . . 6613 1 189 . 1 1 40 40 THR HB H 1 4.826 0.005 . 1 . . . . . . . . 6613 1 190 . 1 1 40 40 THR CG2 C 13 21.699 0.05 . 1 . . . . . . . . 6613 1 191 . 1 1 40 40 THR HG21 H 1 1.403 0.005 . 1 . . . . . . . . 6613 1 192 . 1 1 40 40 THR HG22 H 1 1.403 0.005 . 1 . . . . . . . . 6613 1 193 . 1 1 40 40 THR HG23 H 1 1.403 0.005 . 1 . . . . . . . . 6613 1 194 . 1 1 41 41 HIS C C 13 178.240 0.05 . 1 . . . . . . . . 6613 1 195 . 1 1 41 41 HIS CA C 13 60.353 0.05 . 1 . . . . . . . . 6613 1 196 . 1 1 41 41 HIS HA H 1 4.609 0.005 . 1 . . . . . . . . 6613 1 197 . 1 1 41 41 HIS CB C 13 30.153 0.05 . 1 . . . . . . . . 6613 1 198 . 1 1 41 41 HIS HB2 H 1 3.229 0.005 . 2 . . . . . . . . 6613 1 199 . 1 1 41 41 HIS HB3 H 1 3.308 0.005 . 2 . . . . . . . . 6613 1 200 . 1 1 42 42 VAL N N 15 119.750 0.05 . 1 . . . . . . . . 6613 1 201 . 1 1 42 42 VAL H H 1 7.507 0.005 . 1 . . . . . . . . 6613 1 202 . 1 1 42 42 VAL C C 13 177.641 0.05 . 1 . . . . . . . . 6613 1 203 . 1 1 42 42 VAL CA C 13 65.811 0.05 . 1 . . . . . . . . 6613 1 204 . 1 1 42 42 VAL HA H 1 3.686 0.005 . 1 . . . . . . . . 6613 1 205 . 1 1 42 42 VAL CB C 13 32.005 0.05 . 1 . . . . . . . . 6613 1 206 . 1 1 42 42 VAL HB H 1 1.840 0.005 . 1 . . . . . . . . 6613 1 207 . 1 1 42 42 VAL CG1 C 13 21.159 0.05 . 1 . . . . . . . . 6613 1 208 . 1 1 42 42 VAL HG11 H 1 0.906 0.005 . 1 . . . . . . . . 6613 1 209 . 1 1 42 42 VAL HG12 H 1 0.906 0.005 . 1 . . . . . . . . 6613 1 210 . 1 1 42 42 VAL HG13 H 1 0.906 0.005 . 1 . . . . . . . . 6613 1 211 . 1 1 42 42 VAL CG2 C 13 22.225 0.05 . 1 . . . . . . . . 6613 1 212 . 1 1 42 42 VAL HG21 H 1 0.906 0.005 . 1 . . . . . . . . 6613 1 213 . 1 1 42 42 VAL HG22 H 1 0.906 0.005 . 1 . . . . . . . . 6613 1 214 . 1 1 42 42 VAL HG23 H 1 0.906 0.005 . 1 . . . . . . . . 6613 1 215 . 1 1 43 43 ASP N N 15 121.948 0.05 . 1 . . . . . . . . 6613 1 216 . 1 1 43 43 ASP H H 1 7.371 0.005 . 1 . . . . . . . . 6613 1 217 . 1 1 43 43 ASP C C 13 179.223 0.05 . 1 . . . . . . . . 6613 1 218 . 1 1 43 43 ASP CA C 13 57.479 0.05 . 1 . . . . . . . . 6613 1 219 . 1 1 43 43 ASP HA H 1 4.293 0.005 . 1 . . . . . . . . 6613 1 220 . 1 1 43 43 ASP CB C 13 40.352 0.05 . 1 . . . . . . . . 6613 1 221 . 1 1 43 43 ASP HB2 H 1 2.269 0.005 . 2 . . . . . . . . 6613 1 222 . 1 1 43 43 ASP HB3 H 1 2.905 0.005 . 2 . . . . . . . . 6613 1 223 . 1 1 44 44 TRP N N 15 117.223 0.05 . 1 . . . . . . . . 6613 1 224 . 1 1 44 44 TRP H H 1 8.131 0.005 . 1 . . . . . . . . 6613 1 225 . 1 1 44 44 TRP C C 13 180.018 0.05 . 1 . . . . . . . . 6613 1 226 . 1 1 44 44 TRP CA C 13 61.425 0.05 . 1 . . . . . . . . 6613 1 227 . 1 1 44 44 TRP HA H 1 4.153 0.005 . 1 . . . . . . . . 6613 1 228 . 1 1 44 44 TRP CB C 13 29.424 0.05 . 1 . . . . . . . . 6613 1 229 . 1 1 44 44 TRP HB2 H 1 3.182 0.005 . 2 . . . . . . . . 6613 1 230 . 1 1 44 44 TRP HB3 H 1 3.294 0.005 . 2 . . . . . . . . 6613 1 231 . 1 1 44 44 TRP CD1 C 13 127.026 0.05 . 1 . . . . . . . . 6613 1 232 . 1 1 44 44 TRP HD1 H 1 6.992 0.005 . 1 . . . . . . . . 6613 1 233 . 1 1 44 44 TRP NE1 N 15 128.492 0.05 . 1 . . . . . . . . 6613 1 234 . 1 1 44 44 TRP HE1 H 1 10.237 0.005 . 1 . . . . . . . . 6613 1 235 . 1 1 44 44 TRP CE3 C 13 120.613 0.05 . 1 . . . . . . . . 6613 1 236 . 1 1 44 44 TRP HE3 H 1 7.641 0.005 . 1 . . . . . . . . 6613 1 237 . 1 1 44 44 TRP CZ2 C 13 114.035 0.05 . 1 . . . . . . . . 6613 1 238 . 1 1 44 44 TRP HZ2 H 1 7.208 0.005 . 1 . . . . . . . . 6613 1 239 . 1 1 44 44 TRP CZ3 C 13 122.365 0.05 . 1 . . . . . . . . 6613 1 240 . 1 1 44 44 TRP HZ3 H 1 7.088 0.005 . 1 . . . . . . . . 6613 1 241 . 1 1 44 44 TRP CH2 C 13 123.667 0.05 . 1 . . . . . . . . 6613 1 242 . 1 1 44 44 TRP HH2 H 1 6.896 0.005 . 1 . . . . . . . . 6613 1 243 . 1 1 45 45 GLN N N 15 120.391 0.05 . 1 . . . . . . . . 6613 1 244 . 1 1 45 45 GLN H H 1 8.240 0.005 . 1 . . . . . . . . 6613 1 245 . 1 1 45 45 GLN C C 13 177.143 0.05 . 1 . . . . . . . . 6613 1 246 . 1 1 45 45 GLN CA C 13 58.700 0.05 . 1 . . . . . . . . 6613 1 247 . 1 1 45 45 GLN HA H 1 4.153 0.005 . 1 . . . . . . . . 6613 1 248 . 1 1 45 45 GLN CB C 13 28.790 0.05 . 1 . . . . . . . . 6613 1 249 . 1 1 45 45 GLN HB2 H 1 2.180 0.005 . 2 . . . . . . . . 6613 1 250 . 1 1 45 45 GLN HB3 H 1 2.300 0.005 . 2 . . . . . . . . 6613 1 251 . 1 1 45 45 GLN CG C 13 33.883 0.05 . 1 . . . . . . . . 6613 1 252 . 1 1 45 45 GLN HG2 H 1 2.412 0.005 . 2 . . . . . . . . 6613 1 253 . 1 1 45 45 GLN HG3 H 1 2.467 0.005 . 2 . . . . . . . . 6613 1 254 . 1 1 46 46 ASN N N 15 116.013 0.05 . 1 . . . . . . . . 6613 1 255 . 1 1 46 46 ASN H H 1 7.516 0.005 . 1 . . . . . . . . 6613 1 256 . 1 1 46 46 ASN C C 13 174.215 0.05 . 1 . . . . . . . . 6613 1 257 . 1 1 46 46 ASN CA C 13 52.303 0.05 . 1 . . . . . . . . 6613 1 258 . 1 1 46 46 ASN HA H 1 5.029 0.005 . 1 . . . . . . . . 6613 1 259 . 1 1 46 46 ASN CB C 13 39.479 0.05 . 1 . . . . . . . . 6613 1 260 . 1 1 46 46 ASN HB2 H 1 2.762 0.005 . 2 . . . . . . . . 6613 1 261 . 1 1 46 46 ASN HB3 H 1 3.584 0.005 . 2 . . . . . . . . 6613 1 262 . 1 1 47 47 CYS N N 15 121.365 0.05 . 1 . . . . . . . . 6613 1 263 . 1 1 47 47 CYS H H 1 7.227 0.005 . 1 . . . . . . . . 6613 1 264 . 1 1 47 47 CYS C C 13 175.853 0.05 . 1 . . . . . . . . 6613 1 265 . 1 1 47 47 CYS CA C 13 60.674 0.05 . 1 . . . . . . . . 6613 1 266 . 1 1 47 47 CYS HA H 1 4.314 0.005 . 1 . . . . . . . . 6613 1 267 . 1 1 47 47 CYS CB C 13 28.088 0.05 . 1 . . . . . . . . 6613 1 268 . 1 1 47 47 CYS HB2 H 1 3.073 0.005 . 2 . . . . . . . . 6613 1 269 . 1 1 47 47 CYS HB3 H 1 3.192 0.005 . 2 . . . . . . . . 6613 1 270 . 1 1 48 48 VAL N N 15 126.145 0.05 . 1 . . . . . . . . 6613 1 271 . 1 1 48 48 VAL H H 1 9.543 0.005 . 1 . . . . . . . . 6613 1 272 . 1 1 48 48 VAL C C 13 175.389 0.05 . 1 . . . . . . . . 6613 1 273 . 1 1 48 48 VAL CA C 13 62.142 0.05 . 1 . . . . . . . . 6613 1 274 . 1 1 48 48 VAL HA H 1 4.585 0.005 . 1 . . . . . . . . 6613 1 275 . 1 1 48 48 VAL CB C 13 33.964 0.05 . 1 . . . . . . . . 6613 1 276 . 1 1 48 48 VAL HB H 1 2.288 0.005 . 1 . . . . . . . . 6613 1 277 . 1 1 48 48 VAL CG1 C 13 20.748 0.05 . 1 . . . . . . . . 6613 1 278 . 1 1 48 48 VAL HG21 H 1 1.207 0.005 . 1 . . . . . . . . 6613 1 279 . 1 1 48 48 VAL HG22 H 1 1.207 0.005 . 1 . . . . . . . . 6613 1 280 . 1 1 48 48 VAL HG23 H 1 1.207 0.005 . 1 . . . . . . . . 6613 1 281 . 1 1 48 48 VAL CG2 C 13 22.030 0.05 . 1 . . . . . . . . 6613 1 282 . 1 1 48 48 VAL HG11 H 1 1.207 0.005 . 1 . . . . . . . . 6613 1 283 . 1 1 48 48 VAL HG12 H 1 1.207 0.005 . 1 . . . . . . . . 6613 1 284 . 1 1 48 48 VAL HG13 H 1 1.207 0.005 . 1 . . . . . . . . 6613 1 285 . 1 1 49 49 TRP N N 15 124.244 0.05 . 1 . . . . . . . . 6613 1 286 . 1 1 49 49 TRP H H 1 8.067 0.005 . 1 . . . . . . . . 6613 1 287 . 1 1 49 49 TRP C C 13 172.396 0.05 . 1 . . . . . . . . 6613 1 288 . 1 1 49 49 TRP CA C 13 58.105 0.05 . 1 . . . . . . . . 6613 1 289 . 1 1 49 49 TRP HA H 1 4.695 0.005 . 1 . . . . . . . . 6613 1 290 . 1 1 49 49 TRP CB C 13 32.232 0.05 . 1 . . . . . . . . 6613 1 291 . 1 1 49 49 TRP HB2 H 1 2.921 0.005 . 2 . . . . . . . . 6613 1 292 . 1 1 49 49 TRP HB3 H 1 3.444 0.005 . 2 . . . . . . . . 6613 1 293 . 1 1 49 49 TRP CD1 C 13 127.755 0.05 . 1 . . . . . . . . 6613 1 294 . 1 1 49 49 TRP HD1 H 1 7.315 0.005 . 1 . . . . . . . . 6613 1 295 . 1 1 49 49 TRP NE1 N 15 129.795 0.05 . 1 . . . . . . . . 6613 1 296 . 1 1 49 49 TRP HE1 H 1 10.156 0.005 . 1 . . . . . . . . 6613 1 297 . 1 1 49 49 TRP CE3 C 13 119.431 0.05 . 1 . . . . . . . . 6613 1 298 . 1 1 49 49 TRP HE3 H 1 7.342 0.005 . 1 . . . . . . . . 6613 1 299 . 1 1 49 49 TRP CZ2 C 13 114.895 0.05 . 1 . . . . . . . . 6613 1 300 . 1 1 49 49 TRP HZ2 H 1 7.542 0.005 . 1 . . . . . . . . 6613 1 301 . 1 1 49 49 TRP CZ3 C 13 121.160 0.05 . 1 . . . . . . . . 6613 1 302 . 1 1 49 49 TRP HZ3 H 1 6.702 0.005 . 1 . . . . . . . . 6613 1 303 . 1 1 49 49 TRP CH2 C 13 123.521 0.05 . 1 . . . . . . . . 6613 1 304 . 1 1 49 49 TRP HH2 H 1 6.780 0.005 . 1 . . . . . . . . 6613 1 305 . 1 1 50 50 GLU N N 15 122.413 0.05 . 1 . . . . . . . . 6613 1 306 . 1 1 50 50 GLU H H 1 7.576 0.005 . 1 . . . . . . . . 6613 1 307 . 1 1 50 50 GLU C C 13 172.873 0.05 . 1 . . . . . . . . 6613 1 308 . 1 1 50 50 GLU CA C 13 55.036 0.05 . 1 . . . . . . . . 6613 1 309 . 1 1 50 50 GLU HA H 1 4.145 0.005 . 1 . . . . . . . . 6613 1 310 . 1 1 50 50 GLU CB C 13 29.995 0.05 . 1 . . . . . . . . 6613 1 311 . 1 1 50 50 GLU HB2 H 1 1.869 0.005 . 2 . . . . . . . . 6613 1 312 . 1 1 50 50 GLU HB3 H 1 2.168 0.005 . 2 . . . . . . . . 6613 1 313 . 1 1 50 50 GLU CG C 13 33.031 0.05 . 1 . . . . . . . . 6613 1 314 . 1 1 50 50 GLU HG2 H 1 2.252 0.005 . 2 . . . . . . . . 6613 1 315 . 1 1 50 50 GLU HG3 H 1 2.361 0.005 . 2 . . . . . . . . 6613 1 316 . 1 1 51 51 ASP N N 15 115.431 0.05 . 1 . . . . . . . . 6613 1 317 . 1 1 51 51 ASP H H 1 7.871 0.005 . 1 . . . . . . . . 6613 1 318 . 1 1 51 51 ASP C C 13 177.030 0.05 . 1 . . . . . . . . 6613 1 319 . 1 1 51 51 ASP CA C 13 53.402 0.05 . 1 . . . . . . . . 6613 1 320 . 1 1 51 51 ASP HA H 1 4.589 0.005 . 1 . . . . . . . . 6613 1 321 . 1 1 51 51 ASP CB C 13 44.395 0.05 . 1 . . . . . . . . 6613 1 322 . 1 1 51 51 ASP HB2 H 1 1.779 0.005 . 2 . . . . . . . . 6613 1 323 . 1 1 51 51 ASP HB3 H 1 2.252 0.005 . 2 . . . . . . . . 6613 1 324 . 1 1 52 52 TYR N N 15 131.153 0.05 . 1 . . . . . . . . 6613 1 325 . 1 1 52 52 TYR H H 1 9.600 0.005 . 1 . . . . . . . . 6613 1 326 . 1 1 52 52 TYR C C 13 177.509 0.05 . 1 . . . . . . . . 6613 1 327 . 1 1 52 52 TYR CA C 13 61.748 0.05 . 1 . . . . . . . . 6613 1 328 . 1 1 52 52 TYR HA H 1 4.009 0.005 . 1 . . . . . . . . 6613 1 329 . 1 1 52 52 TYR CB C 13 40.776 0.05 . 1 . . . . . . . . 6613 1 330 . 1 1 52 52 TYR HB2 H 1 2.968 0.005 . 2 . . . . . . . . 6613 1 331 . 1 1 52 52 TYR HB3 H 1 3.268 0.005 . 2 . . . . . . . . 6613 1 332 . 1 1 52 52 TYR CD1 C 13 133.799 0.05 . 1 . . . . . . . . 6613 1 333 . 1 1 52 52 TYR CD2 C 13 133.799 0.05 . 1 . . . . . . . . 6613 1 334 . 1 1 52 52 TYR HD1 H 1 7.174 0.005 . 1 . . . . . . . . 6613 1 335 . 1 1 52 52 TYR HD2 H 1 7.174 0.005 . 1 . . . . . . . . 6613 1 336 . 1 1 52 52 TYR CE1 C 13 118.684 0.05 . 1 . . . . . . . . 6613 1 337 . 1 1 52 52 TYR CE2 C 13 118.684 0.05 . 1 . . . . . . . . 6613 1 338 . 1 1 52 52 TYR HE1 H 1 6.880 0.005 . 1 . . . . . . . . 6613 1 339 . 1 1 52 52 TYR HE2 H 1 6.880 0.005 . 1 . . . . . . . . 6613 1 340 . 1 1 53 53 ASN N N 15 116.832 0.05 . 1 . . . . . . . . 6613 1 341 . 1 1 53 53 ASN H H 1 8.780 0.005 . 1 . . . . . . . . 6613 1 342 . 1 1 53 53 ASN C C 13 174.970 0.05 . 1 . . . . . . . . 6613 1 343 . 1 1 53 53 ASN CA C 13 55.778 0.05 . 1 . . . . . . . . 6613 1 344 . 1 1 53 53 ASN HA H 1 4.437 0.005 . 1 . . . . . . . . 6613 1 345 . 1 1 53 53 ASN CB C 13 38.259 0.05 . 1 . . . . . . . . 6613 1 346 . 1 1 53 53 ASN HB2 H 1 2.917 0.005 . 2 . . . . . . . . 6613 1 347 . 1 1 53 53 ASN HB3 H 1 3.193 0.005 . 2 . . . . . . . . 6613 1 348 . 1 1 54 54 ARG N N 15 113.826 0.05 . 1 . . . . . . . . 6613 1 349 . 1 1 54 54 ARG H H 1 7.494 0.005 . 1 . . . . . . . . 6613 1 350 . 1 1 54 54 ARG C C 13 176.213 0.05 . 1 . . . . . . . . 6613 1 351 . 1 1 54 54 ARG CA C 13 55.419 0.05 . 1 . . . . . . . . 6613 1 352 . 1 1 54 54 ARG HA H 1 4.682 0.005 . 1 . . . . . . . . 6613 1 353 . 1 1 54 54 ARG CB C 13 33.639 0.05 . 1 . . . . . . . . 6613 1 354 . 1 1 55 55 ASP N N 15 112.399 0.05 . 1 . . . . . . . . 6613 1 355 . 1 1 55 55 ASP H H 1 7.589 0.005 . 1 . . . . . . . . 6613 1 356 . 1 1 55 55 ASP C C 13 175.292 0.05 . 1 . . . . . . . . 6613 1 357 . 1 1 55 55 ASP CA C 13 56.420 0.05 . 1 . . . . . . . . 6613 1 358 . 1 1 55 55 ASP HA H 1 4.197 0.005 . 1 . . . . . . . . 6613 1 359 . 1 1 55 55 ASP CB C 13 41.106 0.05 . 1 . . . . . . . . 6613 1 360 . 1 1 55 55 ASP HB2 H 1 3.576 0.005 . 2 . . . . . . . . 6613 1 361 . 1 1 55 55 ASP HB3 H 1 3.630 0.005 . 2 . . . . . . . . 6613 1 362 . 1 1 56 56 LEU N N 15 115.768 0.05 . 1 . . . . . . . . 6613 1 363 . 1 1 56 56 LEU H H 1 7.172 0.005 . 1 . . . . . . . . 6613 1 364 . 1 1 56 56 LEU C C 13 174.697 0.05 . 1 . . . . . . . . 6613 1 365 . 1 1 56 56 LEU CA C 13 53.776 0.05 . 1 . . . . . . . . 6613 1 366 . 1 1 56 56 LEU HA H 1 5.215 0.005 . 1 . . . . . . . . 6613 1 367 . 1 1 56 56 LEU CB C 13 50.556 0.05 . 1 . . . . . . . . 6613 1 368 . 1 1 56 56 LEU HB2 H 1 1.332 0.005 . 2 . . . . . . . . 6613 1 369 . 1 1 56 56 LEU HB3 H 1 1.689 0.005 . 2 . . . . . . . . 6613 1 370 . 1 1 56 56 LEU CG C 13 27.730 0.05 . 1 . . . . . . . . 6613 1 371 . 1 1 56 56 LEU HG H 1 0.974 0.005 . 1 . . . . . . . . 6613 1 372 . 1 1 56 56 LEU CD1 C 13 23.207 0.05 . 1 . . . . . . . . 6613 1 373 . 1 1 56 56 LEU HD21 H 1 0.730 0.005 . 1 . . . . . . . . 6613 1 374 . 1 1 56 56 LEU HD22 H 1 0.730 0.005 . 1 . . . . . . . . 6613 1 375 . 1 1 56 56 LEU HD23 H 1 0.730 0.005 . 1 . . . . . . . . 6613 1 376 . 1 1 56 56 LEU CD2 C 13 25.855 0.05 . 1 . . . . . . . . 6613 1 377 . 1 1 56 56 LEU HD11 H 1 1.764 0.005 . 1 . . . . . . . . 6613 1 378 . 1 1 56 56 LEU HD12 H 1 1.764 0.005 . 1 . . . . . . . . 6613 1 379 . 1 1 56 56 LEU HD13 H 1 1.764 0.005 . 1 . . . . . . . . 6613 1 380 . 1 1 57 57 LEU N N 15 123.935 0.05 . 1 . . . . . . . . 6613 1 381 . 1 1 57 57 LEU H H 1 8.584 0.005 . 1 . . . . . . . . 6613 1 382 . 1 1 57 57 LEU C C 13 172.708 0.05 . 1 . . . . . . . . 6613 1 383 . 1 1 57 57 LEU CA C 13 56.248 0.05 . 1 . . . . . . . . 6613 1 384 . 1 1 57 57 LEU HA H 1 4.488 0.005 . 1 . . . . . . . . 6613 1 385 . 1 1 57 57 LEU CB C 13 45.726 0.05 . 1 . . . . . . . . 6613 1 386 . 1 1 57 57 LEU HB2 H 1 0.940 0.005 . 2 . . . . . . . . 6613 1 387 . 1 1 57 57 LEU HB3 H 1 1.100 0.005 . 2 . . . . . . . . 6613 1 388 . 1 1 57 57 LEU CG C 13 25.656 0.05 . 1 . . . . . . . . 6613 1 389 . 1 1 57 57 LEU HG H 1 0.239 0.005 . 1 . . . . . . . . 6613 1 390 . 1 1 57 57 LEU CD1 C 13 25.656 0.05 . 1 . . . . . . . . 6613 1 391 . 1 1 57 57 LEU HD11 H 1 -0.719 0.005 . 1 . . . . . . . . 6613 1 392 . 1 1 57 57 LEU HD12 H 1 -0.719 0.005 . 1 . . . . . . . . 6613 1 393 . 1 1 57 57 LEU HD13 H 1 -0.719 0.005 . 1 . . . . . . . . 6613 1 394 . 1 1 57 57 LEU CD2 C 13 27.098 0.05 . 1 . . . . . . . . 6613 1 395 . 1 1 57 57 LEU HD21 H 1 1.462 0.005 . 1 . . . . . . . . 6613 1 396 . 1 1 57 57 LEU HD22 H 1 1.462 0.005 . 1 . . . . . . . . 6613 1 397 . 1 1 57 57 LEU HD23 H 1 1.462 0.005 . 1 . . . . . . . . 6613 1 398 . 1 1 58 58 VAL N N 15 124.589 0.05 . 1 . . . . . . . . 6613 1 399 . 1 1 58 58 VAL H H 1 9.544 0.005 . 1 . . . . . . . . 6613 1 400 . 1 1 58 58 VAL C C 13 175.004 0.05 . 1 . . . . . . . . 6613 1 401 . 1 1 58 58 VAL CA C 13 60.613 0.05 . 1 . . . . . . . . 6613 1 402 . 1 1 58 58 VAL HA H 1 5.517 0.005 . 1 . . . . . . . . 6613 1 403 . 1 1 58 58 VAL CB C 13 34.855 0.05 . 1 . . . . . . . . 6613 1 404 . 1 1 58 58 VAL HB H 1 2.383 0.005 . 1 . . . . . . . . 6613 1 405 . 1 1 58 58 VAL CG1 C 13 22.252 0.05 . 1 . . . . . . . . 6613 1 406 . 1 1 58 58 VAL HG11 H 1 0.944 0.005 . 1 . . . . . . . . 6613 1 407 . 1 1 58 58 VAL HG12 H 1 0.944 0.005 . 1 . . . . . . . . 6613 1 408 . 1 1 58 58 VAL HG13 H 1 0.944 0.005 . 1 . . . . . . . . 6613 1 409 . 1 1 58 58 VAL CG2 C 13 22.252 0.05 . 1 . . . . . . . . 6613 1 410 . 1 1 58 58 VAL HG21 H 1 1.105 0.005 . 1 . . . . . . . . 6613 1 411 . 1 1 58 58 VAL HG22 H 1 1.105 0.005 . 1 . . . . . . . . 6613 1 412 . 1 1 58 58 VAL HG23 H 1 1.105 0.005 . 1 . . . . . . . . 6613 1 413 . 1 1 59 59 SER N N 15 124.165 0.05 . 1 . . . . . . . . 6613 1 414 . 1 1 59 59 SER H H 1 9.552 0.005 . 1 . . . . . . . . 6613 1 415 . 1 1 59 59 SER C C 13 174.641 0.05 . 1 . . . . . . . . 6613 1 416 . 1 1 59 59 SER CA C 13 55.932 0.05 . 1 . . . . . . . . 6613 1 417 . 1 1 59 59 SER HA H 1 5.554 0.005 . 1 . . . . . . . . 6613 1 418 . 1 1 59 59 SER CB C 13 67.048 0.05 . 1 . . . . . . . . 6613 1 419 . 1 1 59 59 SER HB2 H 1 3.764 0.005 . 2 . . . . . . . . 6613 1 420 . 1 1 59 59 SER HB3 H 1 3.818 0.005 . 2 . . . . . . . . 6613 1 421 . 1 1 60 60 THR N N 15 112.603 0.05 . 1 . . . . . . . . 6613 1 422 . 1 1 60 60 THR H H 1 8.204 0.005 . 1 . . . . . . . . 6613 1 423 . 1 1 60 60 THR C C 13 174.677 0.05 . 1 . . . . . . . . 6613 1 424 . 1 1 60 60 THR CA C 13 61.947 0.05 . 1 . . . . . . . . 6613 1 425 . 1 1 60 60 THR HA H 1 5.150 0.005 . 1 . . . . . . . . 6613 1 426 . 1 1 60 60 THR CB C 13 70.393 0.05 . 1 . . . . . . . . 6613 1 427 . 1 1 60 60 THR HB H 1 4.381 0.005 . 1 . . . . . . . . 6613 1 428 . 1 1 60 60 THR CG2 C 13 23.042 0.05 . 1 . . . . . . . . 6613 1 429 . 1 1 60 60 THR HG21 H 1 1.397 0.005 . 1 . . . . . . . . 6613 1 430 . 1 1 60 60 THR HG22 H 1 1.397 0.005 . 1 . . . . . . . . 6613 1 431 . 1 1 60 60 THR HG23 H 1 1.397 0.005 . 1 . . . . . . . . 6613 1 432 . 1 1 61 61 THR N N 15 114.156 0.05 . 1 . . . . . . . . 6613 1 433 . 1 1 61 61 THR H H 1 8.219 0.005 . 1 . . . . . . . . 6613 1 434 . 1 1 61 61 THR C C 13 174.152 0.05 . 1 . . . . . . . . 6613 1 435 . 1 1 61 61 THR CA C 13 59.846 0.05 . 1 . . . . . . . . 6613 1 436 . 1 1 61 61 THR HA H 1 4.827 0.005 . 1 . . . . . . . . 6613 1 437 . 1 1 61 61 THR CB C 13 70.348 0.05 . 1 . . . . . . . . 6613 1 438 . 1 1 61 61 THR HB H 1 4.308 0.005 . 1 . . . . . . . . 6613 1 439 . 1 1 61 61 THR CG2 C 13 21.547 0.05 . 1 . . . . . . . . 6613 1 440 . 1 1 61 61 THR HG21 H 1 1.132 0.005 . 1 . . . . . . . . 6613 1 441 . 1 1 61 61 THR HG22 H 1 1.132 0.005 . 1 . . . . . . . . 6613 1 442 . 1 1 61 61 THR HG23 H 1 1.132 0.005 . 1 . . . . . . . . 6613 1 443 . 1 1 62 62 THR C C 13 174.566 0.05 . 1 . . . . . . . . 6613 1 444 . 1 1 62 62 THR CA C 13 61.806 0.05 . 1 . . . . . . . . 6613 1 445 . 1 1 62 62 THR HA H 1 4.340 0.005 . 1 . . . . . . . . 6613 1 446 . 1 1 62 62 THR CB C 13 68.898 0.05 . 1 . . . . . . . . 6613 1 447 . 1 1 62 62 THR HB H 1 4.429 0.005 . 1 . . . . . . . . 6613 1 448 . 1 1 62 62 THR CG2 C 13 21.918 0.05 . 1 . . . . . . . . 6613 1 449 . 1 1 62 62 THR HG21 H 1 1.194 0.005 . 1 . . . . . . . . 6613 1 450 . 1 1 62 62 THR HG22 H 1 1.194 0.005 . 1 . . . . . . . . 6613 1 451 . 1 1 62 62 THR HG23 H 1 1.194 0.005 . 1 . . . . . . . . 6613 1 452 . 1 1 63 63 ALA N N 15 125.541 0.05 . 1 . . . . . . . . 6613 1 453 . 1 1 63 63 ALA H H 1 7.923 0.005 . 1 . . . . . . . . 6613 1 454 . 1 1 63 63 ALA C C 13 175.793 0.05 . 1 . . . . . . . . 6613 1 455 . 1 1 63 63 ALA CA C 13 51.415 0.05 . 1 . . . . . . . . 6613 1 456 . 1 1 63 63 ALA HA H 1 4.393 0.005 . 1 . . . . . . . . 6613 1 457 . 1 1 63 63 ALA CB C 13 20.392 0.05 . 1 . . . . . . . . 6613 1 458 . 1 1 63 63 ALA HB1 H 1 1.204 0.005 . 1 . . . . . . . . 6613 1 459 . 1 1 63 63 ALA HB2 H 1 1.204 0.005 . 1 . . . . . . . . 6613 1 460 . 1 1 63 63 ALA HB3 H 1 1.204 0.005 . 1 . . . . . . . . 6613 1 461 . 1 1 64 64 HIS C C 13 176.058 0.05 . 1 . . . . . . . . 6613 1 462 . 1 1 64 64 HIS CA C 13 56.362 0.05 . 1 . . . . . . . . 6613 1 463 . 1 1 64 64 HIS HA H 1 4.416 0.005 . 1 . . . . . . . . 6613 1 464 . 1 1 64 64 HIS CB C 13 30.082 0.05 . 1 . . . . . . . . 6613 1 465 . 1 1 64 64 HIS HB2 H 1 3.003 0.005 . 1 . . . . . . . . 6613 1 466 . 1 1 64 64 HIS HB3 H 1 3.003 0.005 . 1 . . . . . . . . 6613 1 467 . 1 1 65 65 GLY N N 15 114.147 0.05 . 1 . . . . . . . . 6613 1 468 . 1 1 65 65 GLY H H 1 8.863 0.005 . 1 . . . . . . . . 6613 1 469 . 1 1 65 65 GLY C C 13 174.585 0.05 . 1 . . . . . . . . 6613 1 470 . 1 1 65 65 GLY CA C 13 45.420 0.05 . 1 . . . . . . . . 6613 1 471 . 1 1 65 65 GLY HA2 H 1 3.662 0.005 . 2 . . . . . . . . 6613 1 472 . 1 1 65 65 GLY HA3 H 1 4.238 0.005 . 2 . . . . . . . . 6613 1 473 . 1 1 66 66 CYS C C 13 174.977 0.05 . 1 . . . . . . . . 6613 1 474 . 1 1 66 66 CYS CA C 13 57.910 0.05 . 1 . . . . . . . . 6613 1 475 . 1 1 66 66 CYS HA H 1 4.828 0.005 . 1 . . . . . . . . 6613 1 476 . 1 1 66 66 CYS CB C 13 29.070 0.05 . 1 . . . . . . . . 6613 1 477 . 1 1 66 66 CYS HB2 H 1 3.001 0.005 . 2 . . . . . . . . 6613 1 478 . 1 1 66 66 CYS HB3 H 1 3.086 0.005 . 2 . . . . . . . . 6613 1 479 . 1 1 67 67 ASP N N 15 122.687 0.05 . 1 . . . . . . . . 6613 1 480 . 1 1 67 67 ASP H H 1 8.843 0.005 . 1 . . . . . . . . 6613 1 481 . 1 1 67 67 ASP C C 13 174.293 0.05 . 1 . . . . . . . . 6613 1 482 . 1 1 67 67 ASP CA C 13 55.480 0.05 . 1 . . . . . . . . 6613 1 483 . 1 1 67 67 ASP HA H 1 4.976 0.005 . 1 . . . . . . . . 6613 1 484 . 1 1 67 67 ASP CB C 13 43.132 0.05 . 1 . . . . . . . . 6613 1 485 . 1 1 67 67 ASP HB2 H 1 2.391 0.005 . 2 . . . . . . . . 6613 1 486 . 1 1 67 67 ASP HB3 H 1 2.565 0.005 . 2 . . . . . . . . 6613 1 487 . 1 1 68 68 THR N N 15 111.802 0.05 . 1 . . . . . . . . 6613 1 488 . 1 1 68 68 THR H H 1 7.868 0.005 . 1 . . . . . . . . 6613 1 489 . 1 1 68 68 THR C C 13 173.012 0.05 . 1 . . . . . . . . 6613 1 490 . 1 1 68 68 THR CA C 13 59.844 0.05 . 1 . . . . . . . . 6613 1 491 . 1 1 68 68 THR HA H 1 4.687 0.005 . 1 . . . . . . . . 6613 1 492 . 1 1 68 68 THR CB C 13 71.549 0.05 . 1 . . . . . . . . 6613 1 493 . 1 1 68 68 THR HB H 1 4.189 0.005 . 1 . . . . . . . . 6613 1 494 . 1 1 68 68 THR CG2 C 13 21.389 0.05 . 1 . . . . . . . . 6613 1 495 . 1 1 68 68 THR HG21 H 1 1.234 0.005 . 1 . . . . . . . . 6613 1 496 . 1 1 68 68 THR HG22 H 1 1.234 0.005 . 1 . . . . . . . . 6613 1 497 . 1 1 68 68 THR HG23 H 1 1.234 0.005 . 1 . . . . . . . . 6613 1 498 . 1 1 69 69 ILE N N 15 125.523 0.05 . 1 . . . . . . . . 6613 1 499 . 1 1 69 69 ILE H H 1 8.863 0.005 . 1 . . . . . . . . 6613 1 500 . 1 1 69 69 ILE C C 13 175.732 0.05 . 1 . . . . . . . . 6613 1 501 . 1 1 69 69 ILE CA C 13 59.459 0.05 . 1 . . . . . . . . 6613 1 502 . 1 1 69 69 ILE HA H 1 4.048 0.005 . 1 . . . . . . . . 6613 1 503 . 1 1 69 69 ILE CB C 13 37.035 0.05 . 1 . . . . . . . . 6613 1 504 . 1 1 69 69 ILE HB H 1 1.773 0.005 . 1 . . . . . . . . 6613 1 505 . 1 1 69 69 ILE CG1 C 13 27.250 0.05 . 1 . . . . . . . . 6613 1 506 . 1 1 69 69 ILE HG12 H 1 1.203 0.005 . 2 . . . . . . . . 6613 1 507 . 1 1 69 69 ILE HG13 H 1 1.225 0.005 . 2 . . . . . . . . 6613 1 508 . 1 1 69 69 ILE CG2 C 13 18.793 0.05 . 1 . . . . . . . . 6613 1 509 . 1 1 69 69 ILE HG21 H 1 0.799 0.005 . 1 . . . . . . . . 6613 1 510 . 1 1 69 69 ILE HG22 H 1 0.799 0.005 . 1 . . . . . . . . 6613 1 511 . 1 1 69 69 ILE HG23 H 1 0.799 0.005 . 1 . . . . . . . . 6613 1 512 . 1 1 69 69 ILE CD1 C 13 9.968 0.05 . 1 . . . . . . . . 6613 1 513 . 1 1 69 69 ILE HD11 H 1 0.424 0.005 . 1 . . . . . . . . 6613 1 514 . 1 1 69 69 ILE HD12 H 1 0.424 0.005 . 1 . . . . . . . . 6613 1 515 . 1 1 69 69 ILE HD13 H 1 0.424 0.005 . 1 . . . . . . . . 6613 1 516 . 1 1 70 70 ALA N N 15 131.088 0.05 . 1 . . . . . . . . 6613 1 517 . 1 1 70 70 ALA H H 1 8.663 0.005 . 1 . . . . . . . . 6613 1 518 . 1 1 70 70 ALA C C 13 177.228 0.05 . 1 . . . . . . . . 6613 1 519 . 1 1 70 70 ALA CA C 13 53.693 0.05 . 1 . . . . . . . . 6613 1 520 . 1 1 70 70 ALA HA H 1 3.804 0.005 . 1 . . . . . . . . 6613 1 521 . 1 1 70 70 ALA CB C 13 20.626 0.05 . 1 . . . . . . . . 6613 1 522 . 1 1 70 70 ALA HB1 H 1 1.345 0.005 . 1 . . . . . . . . 6613 1 523 . 1 1 70 70 ALA HB2 H 1 1.345 0.005 . 1 . . . . . . . . 6613 1 524 . 1 1 70 70 ALA HB3 H 1 1.345 0.005 . 1 . . . . . . . . 6613 1 525 . 1 1 71 71 ARG C C 13 175.483 0.05 . 1 . . . . . . . . 6613 1 526 . 1 1 71 71 ARG CA C 13 54.029 0.05 . 1 . . . . . . . . 6613 1 527 . 1 1 71 71 ARG CB C 13 28.592 0.05 . 1 . . . . . . . . 6613 1 528 . 1 1 72 72 CYS N N 15 119.009 0.05 . 1 . . . . . . . . 6613 1 529 . 1 1 72 72 CYS H H 1 7.521 0.005 . 1 . . . . . . . . 6613 1 530 . 1 1 72 72 CYS C C 13 174.215 0.05 . 1 . . . . . . . . 6613 1 531 . 1 1 72 72 CYS CA C 13 56.607 0.05 . 1 . . . . . . . . 6613 1 532 . 1 1 72 72 CYS HA H 1 4.636 0.005 . 1 . . . . . . . . 6613 1 533 . 1 1 72 72 CYS CB C 13 32.011 0.05 . 1 . . . . . . . . 6613 1 534 . 1 1 72 72 CYS HB2 H 1 2.007 0.005 . 2 . . . . . . . . 6613 1 535 . 1 1 72 72 CYS HB3 H 1 2.669 0.005 . 2 . . . . . . . . 6613 1 536 . 1 1 73 73 GLN N N 15 114.141 0.05 . 1 . . . . . . . . 6613 1 537 . 1 1 73 73 GLN H H 1 8.125 0.005 . 1 . . . . . . . . 6613 1 538 . 1 1 73 73 GLN C C 13 176.792 0.05 . 1 . . . . . . . . 6613 1 539 . 1 1 73 73 GLN CA C 13 54.061 0.05 . 1 . . . . . . . . 6613 1 540 . 1 1 73 73 GLN HA H 1 4.668 0.005 . 1 . . . . . . . . 6613 1 541 . 1 1 73 73 GLN CB C 13 28.968 0.05 . 1 . . . . . . . . 6613 1 542 . 1 1 73 73 GLN HB2 H 1 1.768 0.005 . 2 . . . . . . . . 6613 1 543 . 1 1 73 73 GLN HB3 H 1 2.402 0.005 . 2 . . . . . . . . 6613 1 544 . 1 1 73 73 GLN CG C 13 34.086 0.05 . 1 . . . . . . . . 6613 1 545 . 1 1 73 73 GLN HG2 H 1 2.293 0.005 . 1 . . . . . . . . 6613 1 546 . 1 1 73 73 GLN HG3 H 1 2.293 0.005 . 1 . . . . . . . . 6613 1 547 . 1 1 74 74 CYS N N 15 122.403 0.05 . 1 . . . . . . . . 6613 1 548 . 1 1 74 74 CYS H H 1 8.852 0.005 . 1 . . . . . . . . 6613 1 549 . 1 1 74 74 CYS C C 13 177.305 0.05 . 1 . . . . . . . . 6613 1 550 . 1 1 74 74 CYS CA C 13 64.457 0.05 . 1 . . . . . . . . 6613 1 551 . 1 1 74 74 CYS HA H 1 4.148 0.005 . 1 . . . . . . . . 6613 1 552 . 1 1 74 74 CYS CB C 13 29.956 0.05 . 1 . . . . . . . . 6613 1 553 . 1 1 74 74 CYS HB2 H 1 2.971 0.005 . 2 . . . . . . . . 6613 1 554 . 1 1 74 74 CYS HB3 H 1 3.454 0.005 . 2 . . . . . . . . 6613 1 555 . 1 1 75 75 THR N N 15 110.530 0.05 . 1 . . . . . . . . 6613 1 556 . 1 1 75 75 THR H H 1 8.442 0.005 . 1 . . . . . . . . 6613 1 557 . 1 1 75 75 THR C C 13 171.921 0.05 . 1 . . . . . . . . 6613 1 558 . 1 1 75 75 THR CA C 13 60.682 0.05 . 1 . . . . . . . . 6613 1 559 . 1 1 75 75 THR HA H 1 3.773 0.005 . 1 . . . . . . . . 6613 1 560 . 1 1 75 75 THR CB C 13 68.684 0.05 . 1 . . . . . . . . 6613 1 561 . 1 1 75 75 THR HB H 1 4.412 0.005 . 1 . . . . . . . . 6613 1 562 . 1 1 75 75 THR CG2 C 13 21.637 0.05 . 1 . . . . . . . . 6613 1 563 . 1 1 75 75 THR HG21 H 1 1.153 0.005 . 1 . . . . . . . . 6613 1 564 . 1 1 75 75 THR HG22 H 1 1.153 0.005 . 1 . . . . . . . . 6613 1 565 . 1 1 75 75 THR HG23 H 1 1.153 0.005 . 1 . . . . . . . . 6613 1 566 . 1 1 76 76 THR N N 15 111.562 0.05 . 1 . . . . . . . . 6613 1 567 . 1 1 76 76 THR H H 1 7.030 0.005 . 1 . . . . . . . . 6613 1 568 . 1 1 76 76 THR C C 13 173.246 0.05 . 1 . . . . . . . . 6613 1 569 . 1 1 76 76 THR CA C 13 58.925 0.05 . 1 . . . . . . . . 6613 1 570 . 1 1 76 76 THR HA H 1 5.133 0.005 . 1 . . . . . . . . 6613 1 571 . 1 1 76 76 THR CB C 13 72.419 0.05 . 1 . . . . . . . . 6613 1 572 . 1 1 76 76 THR HB H 1 4.240 0.005 . 1 . . . . . . . . 6613 1 573 . 1 1 76 76 THR CG2 C 13 21.780 0.05 . 1 . . . . . . . . 6613 1 574 . 1 1 76 76 THR HG21 H 1 1.134 0.005 . 1 . . . . . . . . 6613 1 575 . 1 1 76 76 THR HG22 H 1 1.134 0.005 . 1 . . . . . . . . 6613 1 576 . 1 1 76 76 THR HG23 H 1 1.134 0.005 . 1 . . . . . . . . 6613 1 577 . 1 1 77 77 GLY N N 15 105.204 0.05 . 1 . . . . . . . . 6613 1 578 . 1 1 77 77 GLY H H 1 8.331 0.005 . 1 . . . . . . . . 6613 1 579 . 1 1 77 77 GLY C C 13 171.908 0.05 . 1 . . . . . . . . 6613 1 580 . 1 1 77 77 GLY CA C 13 45.401 0.05 . 1 . . . . . . . . 6613 1 581 . 1 1 77 77 GLY HA2 H 1 3.703 0.005 . 2 . . . . . . . . 6613 1 582 . 1 1 77 77 GLY HA3 H 1 4.455 0.005 . 2 . . . . . . . . 6613 1 583 . 1 1 78 78 VAL N N 15 121.693 0.05 . 1 . . . . . . . . 6613 1 584 . 1 1 78 78 VAL H H 1 9.399 0.005 . 1 . . . . . . . . 6613 1 585 . 1 1 78 78 VAL C C 13 175.481 0.05 . 1 . . . . . . . . 6613 1 586 . 1 1 78 78 VAL CA C 13 61.077 0.05 . 1 . . . . . . . . 6613 1 587 . 1 1 78 78 VAL HA H 1 5.204 0.005 . 1 . . . . . . . . 6613 1 588 . 1 1 78 78 VAL CB C 13 33.670 0.05 . 1 . . . . . . . . 6613 1 589 . 1 1 78 78 VAL HB H 1 1.819 0.005 . 1 . . . . . . . . 6613 1 590 . 1 1 78 78 VAL CG1 C 13 21.794 0.05 . 1 . . . . . . . . 6613 1 591 . 1 1 78 78 VAL HG11 H 1 0.776 0.005 . 1 . . . . . . . . 6613 1 592 . 1 1 78 78 VAL HG12 H 1 0.776 0.005 . 1 . . . . . . . . 6613 1 593 . 1 1 78 78 VAL HG13 H 1 0.776 0.005 . 1 . . . . . . . . 6613 1 594 . 1 1 78 78 VAL CG2 C 13 21.794 0.05 . 1 . . . . . . . . 6613 1 595 . 1 1 78 78 VAL HG21 H 1 0.859 0.005 . 1 . . . . . . . . 6613 1 596 . 1 1 78 78 VAL HG22 H 1 0.859 0.005 . 1 . . . . . . . . 6613 1 597 . 1 1 78 78 VAL HG23 H 1 0.859 0.005 . 1 . . . . . . . . 6613 1 598 . 1 1 79 79 TYR CA C 13 57.538 0.05 . 1 . . . . . . . . 6613 1 599 . 1 1 79 79 TYR HA H 1 5.287 0.005 . 1 . . . . . . . . 6613 1 600 . 1 1 79 79 TYR CB C 13 33.245 0.05 . 1 . . . . . . . . 6613 1 601 . 1 1 79 79 TYR HB2 H 1 3.176 0.005 . 2 . . . . . . . . 6613 1 602 . 1 1 79 79 TYR HB3 H 1 3.573 0.005 . 2 . . . . . . . . 6613 1 603 . 1 1 79 79 TYR CD1 C 13 133.415 0.05 . 1 . . . . . . . . 6613 1 604 . 1 1 79 79 TYR CD2 C 13 133.415 0.05 . 1 . . . . . . . . 6613 1 605 . 1 1 79 79 TYR HD1 H 1 7.096 0.005 . 1 . . . . . . . . 6613 1 606 . 1 1 79 79 TYR HD2 H 1 7.096 0.005 . 1 . . . . . . . . 6613 1 607 . 1 1 79 79 TYR CE1 C 13 117.922 0.05 . 1 . . . . . . . . 6613 1 608 . 1 1 79 79 TYR CE2 C 13 117.922 0.05 . 1 . . . . . . . . 6613 1 609 . 1 1 79 79 TYR HE1 H 1 6.725 0.005 . 1 . . . . . . . . 6613 1 610 . 1 1 79 79 TYR HE2 H 1 6.725 0.005 . 1 . . . . . . . . 6613 1 611 . 1 1 83 83 SER C C 13 177.150 0.05 . 1 . . . . . . . . 6613 1 612 . 1 1 83 83 SER CA C 13 54.783 0.05 . 1 . . . . . . . . 6613 1 613 . 1 1 83 83 SER HA H 1 4.555 0.005 . 1 . . . . . . . . 6613 1 614 . 1 1 83 83 SER CB C 13 63.267 0.05 . 1 . . . . . . . . 6613 1 615 . 1 1 84 84 LYS N N 15 119.664 0.05 . 1 . . . . . . . . 6613 1 616 . 1 1 84 84 LYS H H 1 6.976 0.005 . 1 . . . . . . . . 6613 1 617 . 1 1 84 84 LYS C C 13 175.340 0.05 . 1 . . . . . . . . 6613 1 618 . 1 1 84 84 LYS CA C 13 54.609 0.05 . 1 . . . . . . . . 6613 1 619 . 1 1 84 84 LYS HA H 1 4.394 0.005 . 1 . . . . . . . . 6613 1 620 . 1 1 84 84 LYS CB C 13 34.161 0.05 . 1 . . . . . . . . 6613 1 621 . 1 1 84 84 LYS HB2 H 1 1.472 0.005 . 2 . . . . . . . . 6613 1 622 . 1 1 84 84 LYS HB3 H 1 1.943 0.005 . 2 . . . . . . . . 6613 1 623 . 1 1 84 84 LYS CG C 13 24.558 0.05 . 1 . . . . . . . . 6613 1 624 . 1 1 84 84 LYS HG2 H 1 1.348 0.005 . 2 . . . . . . . . 6613 1 625 . 1 1 84 84 LYS HG3 H 1 1.410 0.005 . 2 . . . . . . . . 6613 1 626 . 1 1 84 84 LYS CD C 13 28.638 0.05 . 1 . . . . . . . . 6613 1 627 . 1 1 84 84 LYS HD2 H 1 1.376 0.005 . 2 . . . . . . . . 6613 1 628 . 1 1 84 84 LYS HD3 H 1 1.486 0.005 . 2 . . . . . . . . 6613 1 629 . 1 1 84 84 LYS CE C 13 41.838 0.05 . 1 . . . . . . . . 6613 1 630 . 1 1 84 84 LYS HE2 H 1 2.164 0.005 . 2 . . . . . . . . 6613 1 631 . 1 1 84 84 LYS HE3 H 1 2.325 0.005 . 2 . . . . . . . . 6613 1 632 . 1 1 85 85 SER N N 15 116.466 0.05 . 1 . . . . . . . . 6613 1 633 . 1 1 85 85 SER H H 1 7.951 0.005 . 1 . . . . . . . . 6613 1 634 . 1 1 85 85 SER C C 13 173.574 0.05 . 1 . . . . . . . . 6613 1 635 . 1 1 85 85 SER CA C 13 58.630 0.05 . 1 . . . . . . . . 6613 1 636 . 1 1 85 85 SER HA H 1 3.729 0.005 . 1 . . . . . . . . 6613 1 637 . 1 1 85 85 SER CB C 13 62.173 0.05 . 1 . . . . . . . . 6613 1 638 . 1 1 85 85 SER HB2 H 1 3.918 0.005 . 2 . . . . . . . . 6613 1 639 . 1 1 85 85 SER HB3 H 1 4.222 0.005 . 2 . . . . . . . . 6613 1 640 . 1 1 86 86 LYS N N 15 116.718 0.05 . 1 . . . . . . . . 6613 1 641 . 1 1 86 86 LYS H H 1 6.955 0.005 . 1 . . . . . . . . 6613 1 642 . 1 1 86 86 LYS C C 13 173.583 0.05 . 1 . . . . . . . . 6613 1 643 . 1 1 86 86 LYS CA C 13 54.662 0.05 . 1 . . . . . . . . 6613 1 644 . 1 1 86 86 LYS HA H 1 4.591 0.005 . 1 . . . . . . . . 6613 1 645 . 1 1 86 86 LYS CB C 13 37.275 0.05 . 1 . . . . . . . . 6613 1 646 . 1 1 86 86 LYS HB2 H 1 1.235 0.005 . 1 . . . . . . . . 6613 1 647 . 1 1 86 86 LYS HB3 H 1 1.235 0.005 . 1 . . . . . . . . 6613 1 648 . 1 1 86 86 LYS CG C 13 24.528 0.05 . 1 . . . . . . . . 6613 1 649 . 1 1 86 86 LYS HG2 H 1 1.078 0.005 . 2 . . . . . . . . 6613 1 650 . 1 1 86 86 LYS HG3 H 1 1.151 0.005 . 2 . . . . . . . . 6613 1 651 . 1 1 86 86 LYS CD C 13 29.129 0.05 . 1 . . . . . . . . 6613 1 652 . 1 1 86 86 LYS HD2 H 1 1.574 0.005 . 1 . . . . . . . . 6613 1 653 . 1 1 86 86 LYS HD3 H 1 1.574 0.005 . 1 . . . . . . . . 6613 1 654 . 1 1 86 86 LYS CE C 13 42.346 0.05 . 1 . . . . . . . . 6613 1 655 . 1 1 86 86 LYS HE2 H 1 2.888 0.005 . 1 . . . . . . . . 6613 1 656 . 1 1 86 86 LYS HE3 H 1 2.888 0.005 . 1 . . . . . . . . 6613 1 657 . 1 1 87 87 HIS N N 15 120.196 0.05 . 1 . . . . . . . . 6613 1 658 . 1 1 87 87 HIS H H 1 8.210 0.005 . 1 . . . . . . . . 6613 1 659 . 1 1 87 87 HIS C C 13 175.279 0.05 . 1 . . . . . . . . 6613 1 660 . 1 1 87 87 HIS CA C 13 56.394 0.05 . 1 . . . . . . . . 6613 1 661 . 1 1 87 87 HIS HA H 1 5.150 0.005 . 1 . . . . . . . . 6613 1 662 . 1 1 87 87 HIS CB C 13 31.640 0.05 . 1 . . . . . . . . 6613 1 663 . 1 1 87 87 HIS HB2 H 1 2.688 0.005 . 2 . . . . . . . . 6613 1 664 . 1 1 87 87 HIS HB3 H 1 2.763 0.005 . 2 . . . . . . . . 6613 1 665 . 1 1 88 88 TYR N N 15 119.515 0.05 . 1 . . . . . . . . 6613 1 666 . 1 1 88 88 TYR H H 1 8.763 0.005 . 1 . . . . . . . . 6613 1 667 . 1 1 88 88 TYR CA C 13 55.608 0.05 . 1 . . . . . . . . 6613 1 668 . 1 1 88 88 TYR HA H 1 5.162 0.005 . 1 . . . . . . . . 6613 1 669 . 1 1 88 88 TYR CB C 13 41.979 0.05 . 1 . . . . . . . . 6613 1 670 . 1 1 88 88 TYR HB2 H 1 2.581 0.005 . 2 . . . . . . . . 6613 1 671 . 1 1 88 88 TYR HB3 H 1 3.163 0.005 . 2 . . . . . . . . 6613 1 672 . 1 1 88 88 TYR CD1 C 13 133.345 0.05 . 1 . . . . . . . . 6613 1 673 . 1 1 88 88 TYR CD2 C 13 133.345 0.05 . 1 . . . . . . . . 6613 1 674 . 1 1 88 88 TYR HD1 H 1 6.956 0.005 . 1 . . . . . . . . 6613 1 675 . 1 1 88 88 TYR HD2 H 1 6.956 0.005 . 1 . . . . . . . . 6613 1 676 . 1 1 88 88 TYR CE1 C 13 118.041 0.05 . 1 . . . . . . . . 6613 1 677 . 1 1 88 88 TYR CE2 C 13 118.041 0.05 . 1 . . . . . . . . 6613 1 678 . 1 1 88 88 TYR HE1 H 1 6.636 0.005 . 1 . . . . . . . . 6613 1 679 . 1 1 88 88 TYR HE2 H 1 6.636 0.005 . 1 . . . . . . . . 6613 1 680 . 1 1 89 89 PRO C C 13 177.334 0.05 . 1 . . . . . . . . 6613 1 681 . 1 1 89 89 PRO CA C 13 61.632 0.05 . 1 . . . . . . . . 6613 1 682 . 1 1 89 89 PRO HA H 1 4.720 0.005 . 1 . . . . . . . . 6613 1 683 . 1 1 89 89 PRO CB C 13 31.812 0.05 . 1 . . . . . . . . 6613 1 684 . 1 1 89 89 PRO HB2 H 1 2.098 0.005 . 2 . . . . . . . . 6613 1 685 . 1 1 89 89 PRO HB3 H 1 2.331 0.005 . 2 . . . . . . . . 6613 1 686 . 1 1 89 89 PRO CG C 13 27.257 0.05 . 1 . . . . . . . . 6613 1 687 . 1 1 89 89 PRO HG2 H 1 2.162 0.005 . 2 . . . . . . . . 6613 1 688 . 1 1 89 89 PRO HG3 H 1 2.367 0.005 . 2 . . . . . . . . 6613 1 689 . 1 1 89 89 PRO CD C 13 51.320 0.05 . 1 . . . . . . . . 6613 1 690 . 1 1 89 89 PRO HD2 H 1 3.996 0.005 . 2 . . . . . . . . 6613 1 691 . 1 1 89 89 PRO HD3 H 1 4.099 0.005 . 2 . . . . . . . . 6613 1 692 . 1 1 90 90 VAL N N 15 116.307 0.05 . 1 . . . . . . . . 6613 1 693 . 1 1 90 90 VAL H H 1 9.048 0.005 . 1 . . . . . . . . 6613 1 694 . 1 1 90 90 VAL C C 13 174.632 0.05 . 1 . . . . . . . . 6613 1 695 . 1 1 90 90 VAL CA C 13 59.743 0.05 . 1 . . . . . . . . 6613 1 696 . 1 1 90 90 VAL HA H 1 5.043 0.005 . 1 . . . . . . . . 6613 1 697 . 1 1 90 90 VAL CB C 13 36.599 0.05 . 1 . . . . . . . . 6613 1 698 . 1 1 90 90 VAL HB H 1 2.168 0.005 . 1 . . . . . . . . 6613 1 699 . 1 1 90 90 VAL CG1 C 13 20.238 0.05 . 1 . . . . . . . . 6613 1 700 . 1 1 90 90 VAL HG21 H 1 0.807 0.005 . 1 . . . . . . . . 6613 1 701 . 1 1 90 90 VAL HG22 H 1 0.807 0.005 . 1 . . . . . . . . 6613 1 702 . 1 1 90 90 VAL HG23 H 1 0.807 0.005 . 1 . . . . . . . . 6613 1 703 . 1 1 90 90 VAL CG2 C 13 23.891 0.05 . 1 . . . . . . . . 6613 1 704 . 1 1 90 90 VAL HG11 H 1 1.117 0.005 . 1 . . . . . . . . 6613 1 705 . 1 1 90 90 VAL HG12 H 1 1.117 0.005 . 1 . . . . . . . . 6613 1 706 . 1 1 90 90 VAL HG13 H 1 1.117 0.005 . 1 . . . . . . . . 6613 1 707 . 1 1 91 91 SER N N 15 117.731 0.05 . 1 . . . . . . . . 6613 1 708 . 1 1 91 91 SER H H 1 8.170 0.005 . 1 . . . . . . . . 6613 1 709 . 1 1 91 91 SER C C 13 173.775 0.05 . 1 . . . . . . . . 6613 1 710 . 1 1 91 91 SER CA C 13 56.966 0.05 . 1 . . . . . . . . 6613 1 711 . 1 1 91 91 SER HA H 1 5.178 0.005 . 1 . . . . . . . . 6613 1 712 . 1 1 91 91 SER CB C 13 64.427 0.05 . 1 . . . . . . . . 6613 1 713 . 1 1 91 91 SER HB2 H 1 3.797 0.005 . 2 . . . . . . . . 6613 1 714 . 1 1 91 91 SER HB3 H 1 3.851 0.005 . 2 . . . . . . . . 6613 1 715 . 1 1 92 92 PHE N N 15 119.447 0.05 . 1 . . . . . . . . 6613 1 716 . 1 1 92 92 PHE H H 1 7.891 0.005 . 1 . . . . . . . . 6613 1 717 . 1 1 92 92 PHE C C 13 174.398 0.05 . 1 . . . . . . . . 6613 1 718 . 1 1 92 92 PHE CA C 13 54.358 0.05 . 1 . . . . . . . . 6613 1 719 . 1 1 92 92 PHE HA H 1 5.771 0.005 . 1 . . . . . . . . 6613 1 720 . 1 1 92 92 PHE CB C 13 42.590 0.05 . 1 . . . . . . . . 6613 1 721 . 1 1 92 92 PHE HB2 H 1 2.442 0.005 . 2 . . . . . . . . 6613 1 722 . 1 1 92 92 PHE HB3 H 1 2.821 0.005 . 2 . . . . . . . . 6613 1 723 . 1 1 92 92 PHE CD1 C 13 131.667 0.05 . 1 . . . . . . . . 6613 1 724 . 1 1 92 92 PHE CD2 C 13 131.667 0.05 . 1 . . . . . . . . 6613 1 725 . 1 1 92 92 PHE HD1 H 1 6.528 0.005 . 1 . . . . . . . . 6613 1 726 . 1 1 92 92 PHE HD2 H 1 6.528 0.005 . 1 . . . . . . . . 6613 1 727 . 1 1 92 92 PHE CE1 C 13 132.028 0.05 . 1 . . . . . . . . 6613 1 728 . 1 1 92 92 PHE CE2 C 13 132.028 0.05 . 1 . . . . . . . . 6613 1 729 . 1 1 92 92 PHE HE1 H 1 6.634 0.005 . 1 . . . . . . . . 6613 1 730 . 1 1 92 92 PHE HE2 H 1 6.634 0.005 . 1 . . . . . . . . 6613 1 731 . 1 1 93 93 GLU N N 15 118.590 0.05 . 1 . . . . . . . . 6613 1 732 . 1 1 93 93 GLU H H 1 8.718 0.005 . 1 . . . . . . . . 6613 1 733 . 1 1 93 93 GLU C C 13 175.531 0.05 . 1 . . . . . . . . 6613 1 734 . 1 1 93 93 GLU CA C 13 54.534 0.05 . 1 . . . . . . . . 6613 1 735 . 1 1 93 93 GLU HA H 1 4.922 0.005 . 1 . . . . . . . . 6613 1 736 . 1 1 93 93 GLU CB C 13 33.745 0.05 . 1 . . . . . . . . 6613 1 737 . 1 1 93 93 GLU HB2 H 1 1.958 0.005 . 2 . . . . . . . . 6613 1 738 . 1 1 93 93 GLU HB3 H 1 2.142 0.005 . 2 . . . . . . . . 6613 1 739 . 1 1 93 93 GLU CG C 13 36.562 0.05 . 1 . . . . . . . . 6613 1 740 . 1 1 93 93 GLU HG2 H 1 2.307 0.005 . 1 . . . . . . . . 6613 1 741 . 1 1 93 93 GLU HG3 H 1 2.307 0.005 . 1 . . . . . . . . 6613 1 742 . 1 1 94 94 GLY N N 15 110.323 0.05 . 1 . . . . . . . . 6613 1 743 . 1 1 94 94 GLY H H 1 8.733 0.005 . 1 . . . . . . . . 6613 1 744 . 1 1 94 94 GLY C C 13 171.696 0.05 . 1 . . . . . . . . 6613 1 745 . 1 1 94 94 GLY CA C 13 43.605 0.05 . 1 . . . . . . . . 6613 1 746 . 1 1 94 94 GLY HA2 H 1 3.544 0.005 . 2 . . . . . . . . 6613 1 747 . 1 1 94 94 GLY HA3 H 1 5.013 0.005 . 2 . . . . . . . . 6613 1 748 . 1 1 95 95 PRO C C 13 176.286 0.05 . 1 . . . . . . . . 6613 1 749 . 1 1 95 95 PRO CA C 13 61.665 0.05 . 1 . . . . . . . . 6613 1 750 . 1 1 95 95 PRO HA H 1 4.561 0.005 . 1 . . . . . . . . 6613 1 751 . 1 1 95 95 PRO CB C 13 34.532 0.05 . 1 . . . . . . . . 6613 1 752 . 1 1 95 95 PRO HB2 H 1 1.795 0.005 . 2 . . . . . . . . 6613 1 753 . 1 1 95 95 PRO HB3 H 1 2.206 0.005 . 2 . . . . . . . . 6613 1 754 . 1 1 95 95 PRO CG C 13 24.912 0.05 . 1 . . . . . . . . 6613 1 755 . 1 1 95 95 PRO HG2 H 1 1.880 0.005 . 2 . . . . . . . . 6613 1 756 . 1 1 95 95 PRO HG3 H 1 2.029 0.005 . 2 . . . . . . . . 6613 1 757 . 1 1 95 95 PRO CD C 13 50.871 0.05 . 1 . . . . . . . . 6613 1 758 . 1 1 95 95 PRO HD2 H 1 3.234 0.005 . 2 . . . . . . . . 6613 1 759 . 1 1 95 95 PRO HD3 H 1 3.705 0.005 . 2 . . . . . . . . 6613 1 760 . 1 1 96 96 GLY N N 15 110.362 0.05 . 1 . . . . . . . . 6613 1 761 . 1 1 96 96 GLY H H 1 8.822 0.005 . 1 . . . . . . . . 6613 1 762 . 1 1 96 96 GLY C C 13 171.022 0.05 . 1 . . . . . . . . 6613 1 763 . 1 1 96 96 GLY CA C 13 45.313 0.05 . 1 . . . . . . . . 6613 1 764 . 1 1 96 96 GLY HA2 H 1 3.896 0.005 . 2 . . . . . . . . 6613 1 765 . 1 1 96 96 GLY HA3 H 1 4.432 0.005 . 2 . . . . . . . . 6613 1 766 . 1 1 97 97 LEU N N 15 119.672 0.05 . 1 . . . . . . . . 6613 1 767 . 1 1 97 97 LEU H H 1 8.084 0.005 . 1 . . . . . . . . 6613 1 768 . 1 1 97 97 LEU C C 13 178.083 0.05 . 1 . . . . . . . . 6613 1 769 . 1 1 97 97 LEU CA C 13 54.401 0.05 . 1 . . . . . . . . 6613 1 770 . 1 1 97 97 LEU HA H 1 5.171 0.005 . 1 . . . . . . . . 6613 1 771 . 1 1 97 97 LEU CB C 13 43.958 0.05 . 1 . . . . . . . . 6613 1 772 . 1 1 97 97 LEU HB2 H 1 1.461 0.005 . 2 . . . . . . . . 6613 1 773 . 1 1 97 97 LEU HB3 H 1 1.543 0.005 . 2 . . . . . . . . 6613 1 774 . 1 1 97 97 LEU CG C 13 27.563 0.05 . 1 . . . . . . . . 6613 1 775 . 1 1 97 97 LEU HG H 1 1.511 0.005 . 1 . . . . . . . . 6613 1 776 . 1 1 97 97 LEU CD1 C 13 24.920 0.05 . 1 . . . . . . . . 6613 1 777 . 1 1 97 97 LEU HD21 H 1 0.701 0.005 . 1 . . . . . . . . 6613 1 778 . 1 1 97 97 LEU HD22 H 1 0.701 0.005 . 1 . . . . . . . . 6613 1 779 . 1 1 97 97 LEU HD23 H 1 0.701 0.005 . 1 . . . . . . . . 6613 1 780 . 1 1 97 97 LEU CD2 C 13 24.920 0.05 . 1 . . . . . . . . 6613 1 781 . 1 1 97 97 LEU HD11 H 1 0.764 0.005 . 1 . . . . . . . . 6613 1 782 . 1 1 97 97 LEU HD12 H 1 0.764 0.005 . 1 . . . . . . . . 6613 1 783 . 1 1 97 97 LEU HD13 H 1 0.764 0.005 . 1 . . . . . . . . 6613 1 784 . 1 1 98 98 VAL N N 15 123.914 0.05 . 1 . . . . . . . . 6613 1 785 . 1 1 98 98 VAL H H 1 8.881 0.005 . 1 . . . . . . . . 6613 1 786 . 1 1 98 98 VAL C C 13 173.681 0.05 . 1 . . . . . . . . 6613 1 787 . 1 1 98 98 VAL CA C 13 60.693 0.05 . 1 . . . . . . . . 6613 1 788 . 1 1 98 98 VAL HA H 1 4.444 0.005 . 1 . . . . . . . . 6613 1 789 . 1 1 98 98 VAL CB C 13 36.612 0.05 . 1 . . . . . . . . 6613 1 790 . 1 1 98 98 VAL HB H 1 1.724 0.005 . 1 . . . . . . . . 6613 1 791 . 1 1 98 98 VAL CG1 C 13 21.747 0.05 . 1 . . . . . . . . 6613 1 792 . 1 1 98 98 VAL HG11 H 1 0.815 0.005 . 1 . . . . . . . . 6613 1 793 . 1 1 98 98 VAL HG12 H 1 0.815 0.005 . 1 . . . . . . . . 6613 1 794 . 1 1 98 98 VAL HG13 H 1 0.815 0.005 . 1 . . . . . . . . 6613 1 795 . 1 1 98 98 VAL CG2 C 13 21.747 0.05 . 1 . . . . . . . . 6613 1 796 . 1 1 98 98 VAL HG21 H 1 0.815 0.005 . 1 . . . . . . . . 6613 1 797 . 1 1 98 98 VAL HG22 H 1 0.815 0.005 . 1 . . . . . . . . 6613 1 798 . 1 1 98 98 VAL HG23 H 1 0.815 0.005 . 1 . . . . . . . . 6613 1 799 . 1 1 99 99 GLU N N 15 128.366 0.05 . 1 . . . . . . . . 6613 1 800 . 1 1 99 99 GLU H H 1 8.664 0.005 . 1 . . . . . . . . 6613 1 801 . 1 1 99 99 GLU C C 13 174.668 0.05 . 1 . . . . . . . . 6613 1 802 . 1 1 99 99 GLU CA C 13 56.471 0.05 . 1 . . . . . . . . 6613 1 803 . 1 1 99 99 GLU HA H 1 3.978 0.005 . 1 . . . . . . . . 6613 1 804 . 1 1 99 99 GLU CB C 13 30.009 0.05 . 1 . . . . . . . . 6613 1 805 . 1 1 99 99 GLU HB2 H 1 1.294 0.005 . 2 . . . . . . . . 6613 1 806 . 1 1 99 99 GLU HB3 H 1 1.788 0.005 . 2 . . . . . . . . 6613 1 807 . 1 1 99 99 GLU CG C 13 37.167 0.05 . 1 . . . . . . . . 6613 1 808 . 1 1 99 99 GLU HG2 H 1 1.332 0.005 . 2 . . . . . . . . 6613 1 809 . 1 1 99 99 GLU HG3 H 1 1.561 0.005 . 2 . . . . . . . . 6613 1 810 . 1 1 100 100 VAL N N 15 129.552 0.05 . 1 . . . . . . . . 6613 1 811 . 1 1 100 100 VAL H H 1 8.994 0.005 . 1 . . . . . . . . 6613 1 812 . 1 1 100 100 VAL C C 13 175.370 0.05 . 1 . . . . . . . . 6613 1 813 . 1 1 100 100 VAL CA C 13 61.345 0.05 . 1 . . . . . . . . 6613 1 814 . 1 1 100 100 VAL HA H 1 4.148 0.005 . 1 . . . . . . . . 6613 1 815 . 1 1 100 100 VAL CB C 13 33.736 0.05 . 1 . . . . . . . . 6613 1 816 . 1 1 100 100 VAL HB H 1 1.904 0.005 . 1 . . . . . . . . 6613 1 817 . 1 1 100 100 VAL CG1 C 13 22.247 0.05 . 1 . . . . . . . . 6613 1 818 . 1 1 100 100 VAL HG21 H 1 0.812 0.005 . 1 . . . . . . . . 6613 1 819 . 1 1 100 100 VAL HG22 H 1 0.812 0.005 . 1 . . . . . . . . 6613 1 820 . 1 1 100 100 VAL HG23 H 1 0.812 0.005 . 1 . . . . . . . . 6613 1 821 . 1 1 100 100 VAL CG2 C 13 22.247 0.05 . 1 . . . . . . . . 6613 1 822 . 1 1 100 100 VAL HG11 H 1 1.016 0.005 . 1 . . . . . . . . 6613 1 823 . 1 1 100 100 VAL HG12 H 1 1.016 0.005 . 1 . . . . . . . . 6613 1 824 . 1 1 100 100 VAL HG13 H 1 1.016 0.005 . 1 . . . . . . . . 6613 1 825 . 1 1 101 101 GLN N N 15 122.889 0.05 . 1 . . . . . . . . 6613 1 826 . 1 1 101 101 GLN H H 1 8.357 0.005 . 1 . . . . . . . . 6613 1 827 . 1 1 101 101 GLN C C 13 175.648 0.05 . 1 . . . . . . . . 6613 1 828 . 1 1 101 101 GLN CA C 13 55.733 0.05 . 1 . . . . . . . . 6613 1 829 . 1 1 101 101 GLN HA H 1 4.062 0.005 . 1 . . . . . . . . 6613 1 830 . 1 1 101 101 GLN CB C 13 28.969 0.05 . 1 . . . . . . . . 6613 1 831 . 1 1 101 101 GLN HB2 H 1 1.977 0.005 . 2 . . . . . . . . 6613 1 832 . 1 1 101 101 GLN HB3 H 1 2.244 0.005 . 2 . . . . . . . . 6613 1 833 . 1 1 101 101 GLN CG C 13 33.694 0.05 . 1 . . . . . . . . 6613 1 834 . 1 1 101 101 GLN HG2 H 1 2.474 0.005 . 2 . . . . . . . . 6613 1 835 . 1 1 101 101 GLN HG3 H 1 2.545 0.005 . 2 . . . . . . . . 6613 1 836 . 1 1 102 102 GLU N N 15 122.002 0.05 . 1 . . . . . . . . 6613 1 837 . 1 1 102 102 GLU H H 1 8.825 0.005 . 1 . . . . . . . . 6613 1 838 . 1 1 102 102 GLU C C 13 174.938 0.05 . 1 . . . . . . . . 6613 1 839 . 1 1 102 102 GLU CA C 13 57.581 0.05 . 1 . . . . . . . . 6613 1 840 . 1 1 102 102 GLU HA H 1 4.133 0.005 . 1 . . . . . . . . 6613 1 841 . 1 1 102 102 GLU CB C 13 30.594 0.05 . 1 . . . . . . . . 6613 1 842 . 1 1 102 102 GLU HB2 H 1 1.896 0.005 . 2 . . . . . . . . 6613 1 843 . 1 1 102 102 GLU HB3 H 1 2.098 0.005 . 2 . . . . . . . . 6613 1 844 . 1 1 102 102 GLU CG C 13 34.411 0.05 . 1 . . . . . . . . 6613 1 845 . 1 1 102 102 GLU HG2 H 1 2.259 0.005 . 1 . . . . . . . . 6613 1 846 . 1 1 102 102 GLU HG3 H 1 2.259 0.005 . 1 . . . . . . . . 6613 1 847 . 1 1 103 103 SER N N 15 120.672 0.05 . 1 . . . . . . . . 6613 1 848 . 1 1 103 103 SER H H 1 9.074 0.005 . 1 . . . . . . . . 6613 1 849 . 1 1 103 103 SER C C 13 174.124 0.05 . 1 . . . . . . . . 6613 1 850 . 1 1 103 103 SER CA C 13 56.624 0.05 . 1 . . . . . . . . 6613 1 851 . 1 1 103 103 SER HA H 1 4.858 0.005 . 1 . . . . . . . . 6613 1 852 . 1 1 103 103 SER CB C 13 67.403 0.05 . 1 . . . . . . . . 6613 1 853 . 1 1 103 103 SER HB2 H 1 4.316 0.005 . 1 . . . . . . . . 6613 1 854 . 1 1 103 103 SER HB3 H 1 4.316 0.005 . 1 . . . . . . . . 6613 1 855 . 1 1 104 104 GLU N N 15 117.448 0.05 . 1 . . . . . . . . 6613 1 856 . 1 1 104 104 GLU H H 1 8.950 0.005 . 1 . . . . . . . . 6613 1 857 . 1 1 104 104 GLU C C 13 176.500 0.05 . 1 . . . . . . . . 6613 1 858 . 1 1 104 104 GLU CA C 13 58.294 0.05 . 1 . . . . . . . . 6613 1 859 . 1 1 104 104 GLU HA H 1 4.014 0.005 . 1 . . . . . . . . 6613 1 860 . 1 1 104 104 GLU CB C 13 29.135 0.05 . 1 . . . . . . . . 6613 1 861 . 1 1 104 104 GLU HB2 H 1 1.567 0.005 . 2 . . . . . . . . 6613 1 862 . 1 1 104 104 GLU HB3 H 1 1.656 0.005 . 2 . . . . . . . . 6613 1 863 . 1 1 104 104 GLU CG C 13 35.875 0.05 . 1 . . . . . . . . 6613 1 864 . 1 1 104 104 GLU HG2 H 1 1.764 0.005 . 1 . . . . . . . . 6613 1 865 . 1 1 104 104 GLU HG3 H 1 1.764 0.005 . 1 . . . . . . . . 6613 1 866 . 1 1 105 105 TYR N N 15 115.079 0.05 . 1 . . . . . . . . 6613 1 867 . 1 1 105 105 TYR H H 1 7.637 0.005 . 1 . . . . . . . . 6613 1 868 . 1 1 105 105 TYR C C 13 175.105 0.05 . 1 . . . . . . . . 6613 1 869 . 1 1 105 105 TYR CA C 13 58.338 0.05 . 1 . . . . . . . . 6613 1 870 . 1 1 105 105 TYR HA H 1 4.291 0.005 . 1 . . . . . . . . 6613 1 871 . 1 1 105 105 TYR CB C 13 40.168 0.05 . 1 . . . . . . . . 6613 1 872 . 1 1 105 105 TYR HB2 H 1 2.252 0.005 . 2 . . . . . . . . 6613 1 873 . 1 1 105 105 TYR HB3 H 1 2.550 0.005 . 2 . . . . . . . . 6613 1 874 . 1 1 105 105 TYR CD1 C 13 133.110 0.05 . 1 . . . . . . . . 6613 1 875 . 1 1 105 105 TYR CD2 C 13 133.110 0.05 . 1 . . . . . . . . 6613 1 876 . 1 1 105 105 TYR HD1 H 1 6.954 0.005 . 1 . . . . . . . . 6613 1 877 . 1 1 105 105 TYR HD2 H 1 6.954 0.005 . 1 . . . . . . . . 6613 1 878 . 1 1 105 105 TYR CE1 C 13 118.370 0.05 . 1 . . . . . . . . 6613 1 879 . 1 1 105 105 TYR CE2 C 13 118.370 0.05 . 1 . . . . . . . . 6613 1 880 . 1 1 105 105 TYR HE1 H 1 6.842 0.005 . 1 . . . . . . . . 6613 1 881 . 1 1 105 105 TYR HE2 H 1 6.842 0.005 . 1 . . . . . . . . 6613 1 882 . 1 1 106 106 TYR N N 15 116.760 0.05 . 1 . . . . . . . . 6613 1 883 . 1 1 106 106 TYR H H 1 7.311 0.005 . 1 . . . . . . . . 6613 1 884 . 1 1 106 106 TYR C C 13 172.296 0.05 . 1 . . . . . . . . 6613 1 885 . 1 1 106 106 TYR CA C 13 55.122 0.05 . 1 . . . . . . . . 6613 1 886 . 1 1 106 106 TYR HA H 1 5.124 0.005 . 1 . . . . . . . . 6613 1 887 . 1 1 106 106 TYR CB C 13 41.752 0.05 . 1 . . . . . . . . 6613 1 888 . 1 1 106 106 TYR HB2 H 1 2.685 0.005 . 2 . . . . . . . . 6613 1 889 . 1 1 106 106 TYR HB3 H 1 2.949 0.005 . 2 . . . . . . . . 6613 1 890 . 1 1 106 106 TYR CD1 C 13 133.519 0.05 . 1 . . . . . . . . 6613 1 891 . 1 1 106 106 TYR CD2 C 13 133.519 0.05 . 1 . . . . . . . . 6613 1 892 . 1 1 106 106 TYR HD1 H 1 7.019 0.005 . 1 . . . . . . . . 6613 1 893 . 1 1 106 106 TYR HD2 H 1 7.019 0.005 . 1 . . . . . . . . 6613 1 894 . 1 1 106 106 TYR CE1 C 13 118.115 0.05 . 1 . . . . . . . . 6613 1 895 . 1 1 106 106 TYR CE2 C 13 118.115 0.05 . 1 . . . . . . . . 6613 1 896 . 1 1 106 106 TYR HE1 H 1 6.685 0.005 . 1 . . . . . . . . 6613 1 897 . 1 1 106 106 TYR HE2 H 1 6.685 0.005 . 1 . . . . . . . . 6613 1 898 . 1 1 107 107 PRO C C 13 176.082 0.05 . 1 . . . . . . . . 6613 1 899 . 1 1 107 107 PRO CA C 13 61.816 0.05 . 1 . . . . . . . . 6613 1 900 . 1 1 107 107 PRO HA H 1 4.716 0.005 . 1 . . . . . . . . 6613 1 901 . 1 1 107 107 PRO CB C 13 32.449 0.05 . 1 . . . . . . . . 6613 1 902 . 1 1 107 107 PRO HB2 H 1 2.095 0.005 . 2 . . . . . . . . 6613 1 903 . 1 1 107 107 PRO HB3 H 1 2.371 0.005 . 2 . . . . . . . . 6613 1 904 . 1 1 107 107 PRO CG C 13 26.959 0.05 . 1 . . . . . . . . 6613 1 905 . 1 1 107 107 PRO HG2 H 1 1.888 0.005 . 2 . . . . . . . . 6613 1 906 . 1 1 107 107 PRO HG3 H 1 2.170 0.005 . 2 . . . . . . . . 6613 1 907 . 1 1 107 107 PRO CD C 13 50.569 0.05 . 1 . . . . . . . . 6613 1 908 . 1 1 107 107 PRO HD2 H 1 3.880 0.005 . 2 . . . . . . . . 6613 1 909 . 1 1 107 107 PRO HD3 H 1 3.939 0.005 . 2 . . . . . . . . 6613 1 910 . 1 1 108 108 LYS N N 15 121.421 0.05 . 1 . . . . . . . . 6613 1 911 . 1 1 108 108 LYS H H 1 8.582 0.005 . 1 . . . . . . . . 6613 1 912 . 1 1 108 108 LYS C C 13 176.917 0.05 . 1 . . . . . . . . 6613 1 913 . 1 1 108 108 LYS CA C 13 57.516 0.05 . 1 . . . . . . . . 6613 1 914 . 1 1 108 108 LYS HA H 1 4.466 0.005 . 1 . . . . . . . . 6613 1 915 . 1 1 108 108 LYS CB C 13 32.266 0.05 . 1 . . . . . . . . 6613 1 916 . 1 1 108 108 LYS HB2 H 1 1.718 0.005 . 2 . . . . . . . . 6613 1 917 . 1 1 108 108 LYS HB3 H 1 1.830 0.005 . 2 . . . . . . . . 6613 1 918 . 1 1 108 108 LYS CG C 13 24.670 0.05 . 1 . . . . . . . . 6613 1 919 . 1 1 108 108 LYS HG2 H 1 1.152 0.005 . 2 . . . . . . . . 6613 1 920 . 1 1 108 108 LYS HG3 H 1 1.429 0.005 . 2 . . . . . . . . 6613 1 921 . 1 1 108 108 LYS CD C 13 29.646 0.05 . 1 . . . . . . . . 6613 1 922 . 1 1 108 108 LYS HD2 H 1 1.644 0.005 . 1 . . . . . . . . 6613 1 923 . 1 1 108 108 LYS HD3 H 1 1.644 0.005 . 1 . . . . . . . . 6613 1 924 . 1 1 108 108 LYS CE C 13 42.095 0.05 . 1 . . . . . . . . 6613 1 925 . 1 1 108 108 LYS HE2 H 1 2.839 0.005 . 1 . . . . . . . . 6613 1 926 . 1 1 108 108 LYS HE3 H 1 2.839 0.005 . 1 . . . . . . . . 6613 1 927 . 1 1 109 109 ARG N N 15 123.760 0.05 . 1 . . . . . . . . 6613 1 928 . 1 1 109 109 ARG H H 1 8.377 0.005 . 1 . . . . . . . . 6613 1 929 . 1 1 109 109 ARG C C 13 173.662 0.05 . 1 . . . . . . . . 6613 1 930 . 1 1 109 109 ARG CA C 13 54.805 0.05 . 1 . . . . . . . . 6613 1 931 . 1 1 109 109 ARG HA H 1 4.729 0.005 . 1 . . . . . . . . 6613 1 932 . 1 1 109 109 ARG CB C 13 31.785 0.05 . 1 . . . . . . . . 6613 1 933 . 1 1 109 109 ARG HB2 H 1 1.809 0.005 . 2 . . . . . . . . 6613 1 934 . 1 1 109 109 ARG HB3 H 1 1.873 0.005 . 2 . . . . . . . . 6613 1 935 . 1 1 109 109 ARG CG C 13 29.643 0.05 . 1 . . . . . . . . 6613 1 936 . 1 1 109 109 ARG HG2 H 1 1.571 0.005 . 1 . . . . . . . . 6613 1 937 . 1 1 109 109 ARG HG3 H 1 1.571 0.005 . 1 . . . . . . . . 6613 1 938 . 1 1 109 109 ARG CD C 13 42.087 0.05 . 1 . . . . . . . . 6613 1 939 . 1 1 109 109 ARG HD2 H 1 2.854 0.005 . 1 . . . . . . . . 6613 1 940 . 1 1 109 109 ARG HD3 H 1 2.854 0.005 . 1 . . . . . . . . 6613 1 941 . 1 1 110 110 TYR N N 15 117.172 0.05 . 1 . . . . . . . . 6613 1 942 . 1 1 110 110 TYR H H 1 8.595 0.005 . 1 . . . . . . . . 6613 1 943 . 1 1 110 110 TYR C C 13 175.552 0.05 . 1 . . . . . . . . 6613 1 944 . 1 1 110 110 TYR CA C 13 58.029 0.05 . 1 . . . . . . . . 6613 1 945 . 1 1 110 110 TYR HA H 1 4.976 0.005 . 1 . . . . . . . . 6613 1 946 . 1 1 110 110 TYR CB C 13 38.627 0.05 . 1 . . . . . . . . 6613 1 947 . 1 1 110 110 TYR HB2 H 1 2.538 0.005 . 2 . . . . . . . . 6613 1 948 . 1 1 110 110 TYR HB3 H 1 2.862 0.005 . 2 . . . . . . . . 6613 1 949 . 1 1 110 110 TYR CD1 C 13 132.711 0.05 . 1 . . . . . . . . 6613 1 950 . 1 1 110 110 TYR CD2 C 13 132.711 0.05 . 1 . . . . . . . . 6613 1 951 . 1 1 110 110 TYR HD1 H 1 6.929 0.005 . 1 . . . . . . . . 6613 1 952 . 1 1 110 110 TYR HD2 H 1 6.929 0.005 . 1 . . . . . . . . 6613 1 953 . 1 1 110 110 TYR CE1 C 13 118.616 0.05 . 1 . . . . . . . . 6613 1 954 . 1 1 110 110 TYR CE2 C 13 118.616 0.05 . 1 . . . . . . . . 6613 1 955 . 1 1 110 110 TYR HE1 H 1 6.803 0.005 . 1 . . . . . . . . 6613 1 956 . 1 1 110 110 TYR HE2 H 1 6.803 0.005 . 1 . . . . . . . . 6613 1 957 . 1 1 111 111 GLN N N 15 127.737 0.05 . 1 . . . . . . . . 6613 1 958 . 1 1 111 111 GLN H H 1 9.163 0.005 . 1 . . . . . . . . 6613 1 959 . 1 1 111 111 GLN C C 13 174.119 0.05 . 1 . . . . . . . . 6613 1 960 . 1 1 111 111 GLN CA C 13 54.995 0.05 . 1 . . . . . . . . 6613 1 961 . 1 1 111 111 GLN HA H 1 4.635 0.005 . 1 . . . . . . . . 6613 1 962 . 1 1 111 111 GLN CB C 13 31.702 0.05 . 1 . . . . . . . . 6613 1 963 . 1 1 112 112 SER N N 15 119.655 0.05 . 1 . . . . . . . . 6613 1 964 . 1 1 112 112 SER H H 1 8.802 0.005 . 1 . . . . . . . . 6613 1 965 . 1 1 112 112 SER C C 13 173.404 0.05 . 1 . . . . . . . . 6613 1 966 . 1 1 112 112 SER CA C 13 57.463 0.05 . 1 . . . . . . . . 6613 1 967 . 1 1 112 112 SER HA H 1 4.841 0.005 . 1 . . . . . . . . 6613 1 968 . 1 1 112 112 SER CB C 13 65.674 0.05 . 1 . . . . . . . . 6613 1 969 . 1 1 112 112 SER HB2 H 1 3.664 0.005 . 2 . . . . . . . . 6613 1 970 . 1 1 112 112 SER HB3 H 1 4.073 0.005 . 2 . . . . . . . . 6613 1 971 . 1 1 113 113 HIS N N 15 117.162 0.05 . 1 . . . . . . . . 6613 1 972 . 1 1 113 113 HIS H H 1 8.664 0.005 . 1 . . . . . . . . 6613 1 973 . 1 1 113 113 HIS C C 13 173.569 0.05 . 1 . . . . . . . . 6613 1 974 . 1 1 113 113 HIS CA C 13 58.824 0.05 . 1 . . . . . . . . 6613 1 975 . 1 1 113 113 HIS HA H 1 3.675 0.005 . 1 . . . . . . . . 6613 1 976 . 1 1 113 113 HIS CB C 13 27.994 0.05 . 1 . . . . . . . . 6613 1 977 . 1 1 113 113 HIS HB2 H 1 3.380 0.005 . 2 . . . . . . . . 6613 1 978 . 1 1 113 113 HIS HB3 H 1 3.402 0.005 . 2 . . . . . . . . 6613 1 979 . 1 1 114 114 VAL N N 15 117.863 0.05 . 1 . . . . . . . . 6613 1 980 . 1 1 114 114 VAL H H 1 8.825 0.005 . 1 . . . . . . . . 6613 1 981 . 1 1 114 114 VAL C C 13 177.232 0.05 . 1 . . . . . . . . 6613 1 982 . 1 1 114 114 VAL CA C 13 61.720 0.05 . 1 . . . . . . . . 6613 1 983 . 1 1 114 114 VAL HA H 1 4.886 0.005 . 1 . . . . . . . . 6613 1 984 . 1 1 114 114 VAL CB C 13 33.556 0.05 . 1 . . . . . . . . 6613 1 985 . 1 1 114 114 VAL HB H 1 1.968 0.005 . 1 . . . . . . . . 6613 1 986 . 1 1 114 114 VAL CG1 C 13 22.342 0.05 . 1 . . . . . . . . 6613 1 987 . 1 1 114 114 VAL HG11 H 1 0.671 0.005 . 1 . . . . . . . . 6613 1 988 . 1 1 114 114 VAL HG12 H 1 0.671 0.005 . 1 . . . . . . . . 6613 1 989 . 1 1 114 114 VAL HG13 H 1 0.671 0.005 . 1 . . . . . . . . 6613 1 990 . 1 1 114 114 VAL CG2 C 13 23.541 0.05 . 1 . . . . . . . . 6613 1 991 . 1 1 114 114 VAL HG21 H 1 0.755 0.005 . 1 . . . . . . . . 6613 1 992 . 1 1 114 114 VAL HG22 H 1 0.755 0.005 . 1 . . . . . . . . 6613 1 993 . 1 1 114 114 VAL HG23 H 1 0.755 0.005 . 1 . . . . . . . . 6613 1 994 . 1 1 115 115 LEU N N 15 127.777 0.05 . 1 . . . . . . . . 6613 1 995 . 1 1 115 115 LEU H H 1 9.748 0.005 . 1 . . . . . . . . 6613 1 996 . 1 1 115 115 LEU C C 13 175.657 0.05 . 1 . . . . . . . . 6613 1 997 . 1 1 115 115 LEU CA C 13 52.172 0.05 . 1 . . . . . . . . 6613 1 998 . 1 1 115 115 LEU HA H 1 5.267 0.005 . 1 . . . . . . . . 6613 1 999 . 1 1 115 115 LEU CB C 13 42.464 0.05 . 1 . . . . . . . . 6613 1 1000 . 1 1 115 115 LEU HB2 H 1 1.577 0.005 . 2 . . . . . . . . 6613 1 1001 . 1 1 115 115 LEU HB3 H 1 1.622 0.005 . 2 . . . . . . . . 6613 1 1002 . 1 1 115 115 LEU CG C 13 27.049 0.05 . 1 . . . . . . . . 6613 1 1003 . 1 1 115 115 LEU HG H 1 1.559 0.005 . 1 . . . . . . . . 6613 1 1004 . 1 1 115 115 LEU CD1 C 13 23.802 0.05 . 1 . . . . . . . . 6613 1 1005 . 1 1 115 115 LEU HD21 H 1 0.855 0.005 . 1 . . . . . . . . 6613 1 1006 . 1 1 115 115 LEU HD22 H 1 0.855 0.005 . 1 . . . . . . . . 6613 1 1007 . 1 1 115 115 LEU HD23 H 1 0.855 0.005 . 1 . . . . . . . . 6613 1 1008 . 1 1 115 115 LEU CD2 C 13 24.957 0.05 . 1 . . . . . . . . 6613 1 1009 . 1 1 115 115 LEU HD11 H 1 0.909 0.005 . 1 . . . . . . . . 6613 1 1010 . 1 1 115 115 LEU HD12 H 1 0.909 0.005 . 1 . . . . . . . . 6613 1 1011 . 1 1 115 115 LEU HD13 H 1 0.909 0.005 . 1 . . . . . . . . 6613 1 1012 . 1 1 116 116 LEU N N 15 124.739 0.05 . 1 . . . . . . . . 6613 1 1013 . 1 1 116 116 LEU H H 1 8.857 0.005 . 1 . . . . . . . . 6613 1 1014 . 1 1 116 116 LEU C C 13 176.164 0.05 . 1 . . . . . . . . 6613 1 1015 . 1 1 116 116 LEU CA C 13 54.207 0.05 . 1 . . . . . . . . 6613 1 1016 . 1 1 116 116 LEU HA H 1 5.182 0.005 . 1 . . . . . . . . 6613 1 1017 . 1 1 116 116 LEU CB C 13 46.597 0.05 . 1 . . . . . . . . 6613 1 1018 . 1 1 116 116 LEU HB2 H 1 1.522 0.005 . 2 . . . . . . . . 6613 1 1019 . 1 1 116 116 LEU HB3 H 1 1.570 0.005 . 2 . . . . . . . . 6613 1 1020 . 1 1 116 116 LEU CG C 13 26.752 0.05 . 1 . . . . . . . . 6613 1 1021 . 1 1 116 116 LEU HG H 1 1.534 0.005 . 1 . . . . . . . . 6613 1 1022 . 1 1 116 116 LEU CD1 C 13 24.567 0.05 . 1 . . . . . . . . 6613 1 1023 . 1 1 116 116 LEU HD21 H 1 0.712 0.005 . 1 . . . . . . . . 6613 1 1024 . 1 1 116 116 LEU HD22 H 1 0.712 0.005 . 1 . . . . . . . . 6613 1 1025 . 1 1 116 116 LEU HD23 H 1 0.712 0.005 . 1 . . . . . . . . 6613 1 1026 . 1 1 116 116 LEU CD2 C 13 25.281 0.05 . 1 . . . . . . . . 6613 1 1027 . 1 1 116 116 LEU HD11 H 1 0.768 0.005 . 1 . . . . . . . . 6613 1 1028 . 1 1 116 116 LEU HD12 H 1 0.768 0.005 . 1 . . . . . . . . 6613 1 1029 . 1 1 116 116 LEU HD13 H 1 0.768 0.005 . 1 . . . . . . . . 6613 1 1030 . 1 1 117 117 ALA N N 15 126.831 0.05 . 1 . . . . . . . . 6613 1 1031 . 1 1 117 117 ALA H H 1 9.087 0.005 . 1 . . . . . . . . 6613 1 1032 . 1 1 117 117 ALA C C 13 176.012 0.05 . 1 . . . . . . . . 6613 1 1033 . 1 1 117 117 ALA CA C 13 50.742 0.05 . 1 . . . . . . . . 6613 1 1034 . 1 1 117 117 ALA HA H 1 5.166 0.005 . 1 . . . . . . . . 6613 1 1035 . 1 1 117 117 ALA CB C 13 24.740 0.05 . 1 . . . . . . . . 6613 1 1036 . 1 1 117 117 ALA HB1 H 1 1.525 0.005 . 1 . . . . . . . . 6613 1 1037 . 1 1 117 117 ALA HB2 H 1 1.525 0.005 . 1 . . . . . . . . 6613 1 1038 . 1 1 117 117 ALA HB3 H 1 1.525 0.005 . 1 . . . . . . . . 6613 1 1039 . 1 1 118 118 THR N N 15 116.208 0.05 . 1 . . . . . . . . 6613 1 1040 . 1 1 118 118 THR H H 1 8.821 0.005 . 1 . . . . . . . . 6613 1 1041 . 1 1 118 118 THR C C 13 174.701 0.05 . 1 . . . . . . . . 6613 1 1042 . 1 1 118 118 THR CA C 13 62.413 0.05 . 1 . . . . . . . . 6613 1 1043 . 1 1 118 118 THR HA H 1 4.773 0.005 . 1 . . . . . . . . 6613 1 1044 . 1 1 118 118 THR CB C 13 69.870 0.05 . 1 . . . . . . . . 6613 1 1045 . 1 1 118 118 THR HB H 1 4.160 0.005 . 1 . . . . . . . . 6613 1 1046 . 1 1 118 118 THR CG2 C 13 21.733 0.05 . 1 . . . . . . . . 6613 1 1047 . 1 1 118 118 THR HG21 H 1 1.259 0.005 . 1 . . . . . . . . 6613 1 1048 . 1 1 118 118 THR HG22 H 1 1.259 0.005 . 1 . . . . . . . . 6613 1 1049 . 1 1 118 118 THR HG23 H 1 1.259 0.005 . 1 . . . . . . . . 6613 1 1050 . 1 1 119 119 GLY N N 15 112.774 0.05 . 1 . . . . . . . . 6613 1 1051 . 1 1 119 119 GLY H H 1 7.856 0.005 . 1 . . . . . . . . 6613 1 1052 . 1 1 119 119 GLY C C 13 175.702 0.05 . 1 . . . . . . . . 6613 1 1053 . 1 1 119 119 GLY CA C 13 45.390 0.05 . 1 . . . . . . . . 6613 1 1054 . 1 1 119 119 GLY HA2 H 1 4.176 0.005 . 2 . . . . . . . . 6613 1 1055 . 1 1 119 119 GLY HA3 H 1 4.313 0.005 . 2 . . . . . . . . 6613 1 1056 . 1 1 120 120 PHE N N 15 105.586 0.05 . 1 . . . . . . . . 6613 1 1057 . 1 1 120 120 PHE H H 1 7.986 0.005 . 1 . . . . . . . . 6613 1 1058 . 1 1 120 120 PHE C C 13 172.569 0.05 . 1 . . . . . . . . 6613 1 1059 . 1 1 120 120 PHE CA C 13 58.377 0.05 . 1 . . . . . . . . 6613 1 1060 . 1 1 120 120 PHE HA H 1 4.288 0.005 . 1 . . . . . . . . 6613 1 1061 . 1 1 120 120 PHE CB C 13 40.471 0.05 . 1 . . . . . . . . 6613 1 1062 . 1 1 120 120 PHE HB2 H 1 2.252 0.005 . 2 . . . . . . . . 6613 1 1063 . 1 1 120 120 PHE HB3 H 1 2.549 0.005 . 2 . . . . . . . . 6613 1 1064 . 1 1 120 120 PHE CD1 C 13 133.051 0.05 . 1 . . . . . . . . 6613 1 1065 . 1 1 120 120 PHE CD2 C 13 133.051 0.05 . 1 . . . . . . . . 6613 1 1066 . 1 1 120 120 PHE HD1 H 1 7.002 0.005 . 1 . . . . . . . . 6613 1 1067 . 1 1 120 120 PHE HD2 H 1 7.002 0.005 . 1 . . . . . . . . 6613 1 1068 . 1 1 120 120 PHE CE1 C 13 133.051 0.05 . 1 . . . . . . . . 6613 1 1069 . 1 1 120 120 PHE CE2 C 13 133.051 0.05 . 1 . . . . . . . . 6613 1 1070 . 1 1 120 120 PHE HE1 H 1 7.083 0.005 . 1 . . . . . . . . 6613 1 1071 . 1 1 120 120 PHE HE2 H 1 7.083 0.005 . 1 . . . . . . . . 6613 1 1072 . 1 1 121 121 SER N N 15 129.872 0.05 . 1 . . . . . . . . 6613 1 1073 . 1 1 121 121 SER H H 1 7.950 0.005 . 1 . . . . . . . . 6613 1 1074 . 1 1 121 121 SER C C 13 173.441 0.05 . 1 . . . . . . . . 6613 1 1075 . 1 1 121 121 SER CA C 13 56.680 0.05 . 1 . . . . . . . . 6613 1 1076 . 1 1 121 121 SER HA H 1 4.361 0.005 . 1 . . . . . . . . 6613 1 1077 . 1 1 121 121 SER CB C 13 59.480 0.05 . 1 . . . . . . . . 6613 1 1078 . 1 1 121 121 SER HB2 H 1 2.660 0.005 . 2 . . . . . . . . 6613 1 1079 . 1 1 121 121 SER HB3 H 1 2.728 0.005 . 2 . . . . . . . . 6613 1 1080 . 1 1 122 122 GLU N N 15 133.743 0.05 . 1 . . . . . . . . 6613 1 1081 . 1 1 122 122 GLU H H 1 8.664 0.005 . 1 . . . . . . . . 6613 1 1082 . 1 1 122 122 GLU C C 13 178.280 0.05 . 1 . . . . . . . . 6613 1 1083 . 1 1 122 122 GLU CA C 13 55.732 0.05 . 1 . . . . . . . . 6613 1 1084 . 1 1 125 125 ASP CA C 13 53.728 0.05 . 1 . . . . . . . . 6613 1 1085 . 1 1 125 125 ASP HA H 1 4.174 0.005 . 1 . . . . . . . . 6613 1 1086 . 1 1 125 125 ASP CB C 13 40.461 0.05 . 1 . . . . . . . . 6613 1 1087 . 1 1 125 125 ASP HB2 H 1 2.718 0.005 . 2 . . . . . . . . 6613 1 1088 . 1 1 125 125 ASP HB3 H 1 2.824 0.005 . 2 . . . . . . . . 6613 1 1089 . 1 1 127 127 GLY C C 13 177.629 0.05 . 1 . . . . . . . . 6613 1 1090 . 1 1 127 127 GLY CA C 13 44.018 0.05 . 1 . . . . . . . . 6613 1 1091 . 1 1 127 127 GLY HA2 H 1 3.698 0.005 . 1 . . . . . . . . 6613 1 1092 . 1 1 127 127 GLY HA3 H 1 3.698 0.005 . 1 . . . . . . . . 6613 1 1093 . 1 1 128 128 GLY N N 15 110.888 0.05 . 1 . . . . . . . . 6613 1 1094 . 1 1 128 128 GLY H H 1 8.475 0.005 . 1 . . . . . . . . 6613 1 1095 . 1 1 128 128 GLY C C 13 171.418 0.05 . 1 . . . . . . . . 6613 1 1096 . 1 1 128 128 GLY CA C 13 45.220 0.05 . 1 . . . . . . . . 6613 1 1097 . 1 1 128 128 GLY HA2 H 1 3.890 0.005 . 2 . . . . . . . . 6613 1 1098 . 1 1 128 128 GLY HA3 H 1 3.971 0.005 . 2 . . . . . . . . 6613 1 1099 . 1 1 129 129 ILE N N 15 119.588 0.05 . 1 . . . . . . . . 6613 1 1100 . 1 1 129 129 ILE H H 1 8.003 0.005 . 1 . . . . . . . . 6613 1 1101 . 1 1 129 129 ILE CA C 13 61.025 0.05 . 1 . . . . . . . . 6613 1 1102 . 1 1 129 129 ILE HA H 1 3.762 0.005 . 1 . . . . . . . . 6613 1 1103 . 1 1 129 129 ILE CB C 13 38.723 0.05 . 1 . . . . . . . . 6613 1 1104 . 1 1 129 129 ILE HB H 1 1.862 0.005 . 1 . . . . . . . . 6613 1 1105 . 1 1 129 129 ILE CG1 C 13 27.409 0.05 . 1 . . . . . . . . 6613 1 1106 . 1 1 129 129 ILE HG12 H 1 1.169 0.005 . 2 . . . . . . . . 6613 1 1107 . 1 1 129 129 ILE HG13 H 1 1.465 0.005 . 2 . . . . . . . . 6613 1 1108 . 1 1 129 129 ILE CG2 C 13 17.545 0.05 . 1 . . . . . . . . 6613 1 1109 . 1 1 129 129 ILE HG21 H 1 0.923 0.005 . 1 . . . . . . . . 6613 1 1110 . 1 1 129 129 ILE HG22 H 1 0.923 0.005 . 1 . . . . . . . . 6613 1 1111 . 1 1 129 129 ILE HG23 H 1 0.923 0.005 . 1 . . . . . . . . 6613 1 1112 . 1 1 129 129 ILE CD1 C 13 13.252 0.05 . 1 . . . . . . . . 6613 1 1113 . 1 1 129 129 ILE HD11 H 1 0.823 0.005 . 1 . . . . . . . . 6613 1 1114 . 1 1 129 129 ILE HD12 H 1 0.823 0.005 . 1 . . . . . . . . 6613 1 1115 . 1 1 129 129 ILE HD13 H 1 0.823 0.005 . 1 . . . . . . . . 6613 1 1116 . 1 1 130 130 LEU C C 13 174.849 0.05 . 1 . . . . . . . . 6613 1 1117 . 1 1 130 130 LEU CA C 13 53.321 0.05 . 1 . . . . . . . . 6613 1 1118 . 1 1 130 130 LEU HA H 1 4.921 0.005 . 1 . . . . . . . . 6613 1 1119 . 1 1 130 130 LEU CB C 13 43.476 0.05 . 1 . . . . . . . . 6613 1 1120 . 1 1 130 130 LEU HB2 H 1 0.699 0.005 . 2 . . . . . . . . 6613 1 1121 . 1 1 130 130 LEU HB3 H 1 1.025 0.005 . 2 . . . . . . . . 6613 1 1122 . 1 1 130 130 LEU CG C 13 26.784 0.05 . 1 . . . . . . . . 6613 1 1123 . 1 1 130 130 LEU HG H 1 0.795 0.005 . 1 . . . . . . . . 6613 1 1124 . 1 1 130 130 LEU CD1 C 13 22.404 0.05 . 1 . . . . . . . . 6613 1 1125 . 1 1 130 130 LEU HD11 H 1 0.204 0.005 . 1 . . . . . . . . 6613 1 1126 . 1 1 130 130 LEU HD12 H 1 0.204 0.005 . 1 . . . . . . . . 6613 1 1127 . 1 1 130 130 LEU HD13 H 1 0.204 0.005 . 1 . . . . . . . . 6613 1 1128 . 1 1 130 130 LEU CD2 C 13 24.593 0.05 . 1 . . . . . . . . 6613 1 1129 . 1 1 130 130 LEU HD21 H 1 -0.998 0.005 . 1 . . . . . . . . 6613 1 1130 . 1 1 130 130 LEU HD22 H 1 -0.998 0.005 . 1 . . . . . . . . 6613 1 1131 . 1 1 130 130 LEU HD23 H 1 -0.998 0.005 . 1 . . . . . . . . 6613 1 1132 . 1 1 131 131 ARG N N 15 126.020 0.05 . 1 . . . . . . . . 6613 1 1133 . 1 1 131 131 ARG H H 1 8.969 0.005 . 1 . . . . . . . . 6613 1 1134 . 1 1 131 131 ARG C C 13 174.034 0.05 . 1 . . . . . . . . 6613 1 1135 . 1 1 131 131 ARG CA C 13 55.033 0.05 . 1 . . . . . . . . 6613 1 1136 . 1 1 131 131 ARG HA H 1 4.658 0.005 . 1 . . . . . . . . 6613 1 1137 . 1 1 131 131 ARG CB C 13 31.668 0.05 . 1 . . . . . . . . 6613 1 1138 . 1 1 131 131 ARG HB2 H 1 1.833 0.005 . 2 . . . . . . . . 6613 1 1139 . 1 1 131 131 ARG HB3 H 1 1.911 0.005 . 2 . . . . . . . . 6613 1 1140 . 1 1 131 131 ARG CG C 13 24.789 0.05 . 1 . . . . . . . . 6613 1 1141 . 1 1 131 131 ARG HG2 H 1 1.021 0.005 . 2 . . . . . . . . 6613 1 1142 . 1 1 131 131 ARG HG3 H 1 1.739 0.005 . 2 . . . . . . . . 6613 1 1143 . 1 1 131 131 ARG CD C 13 43.511 0.05 . 1 . . . . . . . . 6613 1 1144 . 1 1 131 131 ARG HD2 H 1 2.873 0.005 . 2 . . . . . . . . 6613 1 1145 . 1 1 131 131 ARG HD3 H 1 2.932 0.005 . 2 . . . . . . . . 6613 1 1146 . 1 1 132 132 CYS N N 15 118.327 0.05 . 1 . . . . . . . . 6613 1 1147 . 1 1 132 132 CYS H H 1 8.288 0.005 . 1 . . . . . . . . 6613 1 1148 . 1 1 132 132 CYS C C 13 177.451 0.05 . 1 . . . . . . . . 6613 1 1149 . 1 1 132 132 CYS CA C 13 57.288 0.05 . 1 . . . . . . . . 6613 1 1150 . 1 1 132 132 CYS HA H 1 4.831 0.005 . 1 . . . . . . . . 6613 1 1151 . 1 1 132 132 CYS CB C 13 33.177 0.05 . 1 . . . . . . . . 6613 1 1152 . 1 1 132 132 CYS HB2 H 1 3.053 0.005 . 2 . . . . . . . . 6613 1 1153 . 1 1 132 132 CYS HB3 H 1 3.172 0.005 . 2 . . . . . . . . 6613 1 1154 . 1 1 133 133 GLU N N 15 116.696 0.05 . 1 . . . . . . . . 6613 1 1155 . 1 1 133 133 GLU H H 1 8.823 0.005 . 1 . . . . . . . . 6613 1 1156 . 1 1 133 133 GLU C C 13 176.639 0.05 . 1 . . . . . . . . 6613 1 1157 . 1 1 133 133 GLU CA C 13 58.192 0.05 . 1 . . . . . . . . 6613 1 1158 . 1 1 133 133 GLU HA H 1 4.003 0.005 . 1 . . . . . . . . 6613 1 1159 . 1 1 133 133 GLU CB C 13 29.349 0.05 . 1 . . . . . . . . 6613 1 1160 . 1 1 133 133 GLU HB2 H 1 1.574 0.005 . 2 . . . . . . . . 6613 1 1161 . 1 1 133 133 GLU HB3 H 1 1.658 0.005 . 2 . . . . . . . . 6613 1 1162 . 1 1 133 133 GLU CG C 13 35.601 0.05 . 1 . . . . . . . . 6613 1 1163 . 1 1 133 133 GLU HG2 H 1 1.724 0.005 . 2 . . . . . . . . 6613 1 1164 . 1 1 133 133 GLU HG3 H 1 1.799 0.005 . 2 . . . . . . . . 6613 1 1165 . 1 1 134 134 HIS N N 15 122.204 0.05 . 1 . . . . . . . . 6613 1 1166 . 1 1 134 134 HIS H H 1 10.269 0.005 . 1 . . . . . . . . 6613 1 1167 . 1 1 134 134 HIS C C 13 175.151 0.05 . 1 . . . . . . . . 6613 1 1168 . 1 1 134 134 HIS CA C 13 58.405 0.05 . 1 . . . . . . . . 6613 1 1169 . 1 1 134 134 HIS HA H 1 4.555 0.005 . 1 . . . . . . . . 6613 1 1170 . 1 1 134 134 HIS CB C 13 29.483 0.05 . 1 . . . . . . . . 6613 1 1171 . 1 1 134 134 HIS HB2 H 1 3.348 0.005 . 2 . . . . . . . . 6613 1 1172 . 1 1 134 134 HIS HB3 H 1 3.545 0.005 . 2 . . . . . . . . 6613 1 1173 . 1 1 135 135 GLY N N 15 108.338 0.05 . 1 . . . . . . . . 6613 1 1174 . 1 1 135 135 GLY H H 1 7.669 0.005 . 1 . . . . . . . . 6613 1 1175 . 1 1 135 135 GLY C C 13 171.077 0.05 . 1 . . . . . . . . 6613 1 1176 . 1 1 135 135 GLY CA C 13 44.538 0.05 . 1 . . . . . . . . 6613 1 1177 . 1 1 135 135 GLY HA2 H 1 3.861 0.005 . 2 . . . . . . . . 6613 1 1178 . 1 1 135 135 GLY HA3 H 1 4.308 0.005 . 2 . . . . . . . . 6613 1 1179 . 1 1 136 136 VAL N N 15 118.550 0.05 . 1 . . . . . . . . 6613 1 1180 . 1 1 136 136 VAL H H 1 9.060 0.005 . 1 . . . . . . . . 6613 1 1181 . 1 1 136 136 VAL C C 13 175.061 0.05 . 1 . . . . . . . . 6613 1 1182 . 1 1 136 136 VAL CA C 13 64.272 0.05 . 1 . . . . . . . . 6613 1 1183 . 1 1 136 136 VAL HA H 1 3.875 0.005 . 1 . . . . . . . . 6613 1 1184 . 1 1 136 136 VAL CB C 13 32.916 0.05 . 1 . . . . . . . . 6613 1 1185 . 1 1 136 136 VAL HB H 1 1.869 0.005 . 1 . . . . . . . . 6613 1 1186 . 1 1 136 136 VAL CG1 C 13 21.712 0.05 . 1 . . . . . . . . 6613 1 1187 . 1 1 136 136 VAL HG11 H 1 0.821 0.005 . 1 . . . . . . . . 6613 1 1188 . 1 1 136 136 VAL HG12 H 1 0.821 0.005 . 1 . . . . . . . . 6613 1 1189 . 1 1 136 136 VAL HG13 H 1 0.821 0.005 . 1 . . . . . . . . 6613 1 1190 . 1 1 136 136 VAL CG2 C 13 22.458 0.05 . 1 . . . . . . . . 6613 1 1191 . 1 1 136 136 VAL HG21 H 1 1.037 0.005 . 1 . . . . . . . . 6613 1 1192 . 1 1 136 136 VAL HG22 H 1 1.037 0.005 . 1 . . . . . . . . 6613 1 1193 . 1 1 136 136 VAL HG23 H 1 1.037 0.005 . 1 . . . . . . . . 6613 1 1194 . 1 1 137 137 ILE N N 15 125.930 0.05 . 1 . . . . . . . . 6613 1 1195 . 1 1 137 137 ILE H H 1 8.883 0.005 . 1 . . . . . . . . 6613 1 1196 . 1 1 137 137 ILE C C 13 175.164 0.05 . 1 . . . . . . . . 6613 1 1197 . 1 1 137 137 ILE CA C 13 62.727 0.05 . 1 . . . . . . . . 6613 1 1198 . 1 1 137 137 ILE HA H 1 3.971 0.005 . 1 . . . . . . . . 6613 1 1199 . 1 1 137 137 ILE CB C 13 40.130 0.05 . 1 . . . . . . . . 6613 1 1200 . 1 1 137 137 ILE HB H 1 0.806 0.005 . 1 . . . . . . . . 6613 1 1201 . 1 1 137 137 ILE CG1 C 13 29.743 0.05 . 1 . . . . . . . . 6613 1 1202 . 1 1 137 137 ILE HG12 H 1 0.685 0.005 . 2 . . . . . . . . 6613 1 1203 . 1 1 137 137 ILE HG13 H 1 1.816 0.005 . 2 . . . . . . . . 6613 1 1204 . 1 1 137 137 ILE CG2 C 13 18.375 0.05 . 1 . . . . . . . . 6613 1 1205 . 1 1 137 137 ILE HG21 H 1 0.153 0.005 . 1 . . . . . . . . 6613 1 1206 . 1 1 137 137 ILE HG22 H 1 0.153 0.005 . 1 . . . . . . . . 6613 1 1207 . 1 1 137 137 ILE HG23 H 1 0.153 0.005 . 1 . . . . . . . . 6613 1 1208 . 1 1 137 137 ILE CD1 C 13 14.653 0.05 . 1 . . . . . . . . 6613 1 1209 . 1 1 137 137 ILE HD11 H 1 0.797 0.005 . 1 . . . . . . . . 6613 1 1210 . 1 1 137 137 ILE HD12 H 1 0.797 0.005 . 1 . . . . . . . . 6613 1 1211 . 1 1 137 137 ILE HD13 H 1 0.797 0.005 . 1 . . . . . . . . 6613 1 1212 . 1 1 138 138 GLY N N 15 120.015 0.05 . 1 . . . . . . . . 6613 1 1213 . 1 1 138 138 GLY H H 1 7.252 0.005 . 1 . . . . . . . . 6613 1 1214 . 1 1 138 138 GLY C C 13 170.837 0.05 . 1 . . . . . . . . 6613 1 1215 . 1 1 138 138 GLY CA C 13 46.849 0.05 . 1 . . . . . . . . 6613 1 1216 . 1 1 138 138 GLY HA2 H 1 3.840 0.005 . 2 . . . . . . . . 6613 1 1217 . 1 1 138 138 GLY HA3 H 1 4.596 0.005 . 2 . . . . . . . . 6613 1 1218 . 1 1 139 139 LEU N N 15 117.747 0.05 . 1 . . . . . . . . 6613 1 1219 . 1 1 139 139 LEU H H 1 7.592 0.005 . 1 . . . . . . . . 6613 1 1220 . 1 1 139 139 LEU C C 13 177.866 0.05 . 1 . . . . . . . . 6613 1 1221 . 1 1 139 139 LEU CA C 13 53.186 0.05 . 1 . . . . . . . . 6613 1 1222 . 1 1 139 139 LEU HA H 1 5.570 0.005 . 1 . . . . . . . . 6613 1 1223 . 1 1 139 139 LEU CB C 13 46.603 0.05 . 1 . . . . . . . . 6613 1 1224 . 1 1 139 139 LEU HB2 H 1 1.412 0.005 . 1 . . . . . . . . 6613 1 1225 . 1 1 139 139 LEU HB3 H 1 1.412 0.005 . 1 . . . . . . . . 6613 1 1226 . 1 1 139 139 LEU CG C 13 27.884 0.05 . 1 . . . . . . . . 6613 1 1227 . 1 1 139 139 LEU HG H 1 1.373 0.005 . 1 . . . . . . . . 6613 1 1228 . 1 1 139 139 LEU CD1 C 13 25.405 0.05 . 1 . . . . . . . . 6613 1 1229 . 1 1 139 139 LEU HD11 H 1 0.660 0.005 . 1 . . . . . . . . 6613 1 1230 . 1 1 139 139 LEU HD12 H 1 0.660 0.005 . 1 . . . . . . . . 6613 1 1231 . 1 1 139 139 LEU HD13 H 1 0.660 0.005 . 1 . . . . . . . . 6613 1 1232 . 1 1 139 139 LEU CD2 C 13 25.405 0.05 . 1 . . . . . . . . 6613 1 1233 . 1 1 139 139 LEU HD21 H 1 0.785 0.005 . 1 . . . . . . . . 6613 1 1234 . 1 1 139 139 LEU HD22 H 1 0.785 0.005 . 1 . . . . . . . . 6613 1 1235 . 1 1 139 139 LEU HD23 H 1 0.785 0.005 . 1 . . . . . . . . 6613 1 1236 . 1 1 140 140 VAL N N 15 124.573 0.05 . 1 . . . . . . . . 6613 1 1237 . 1 1 140 140 VAL H H 1 10.079 0.005 . 1 . . . . . . . . 6613 1 1238 . 1 1 140 140 VAL C C 13 176.578 0.05 . 1 . . . . . . . . 6613 1 1239 . 1 1 140 140 VAL CA C 13 65.374 0.05 . 1 . . . . . . . . 6613 1 1240 . 1 1 140 140 VAL HA H 1 6.000 0.005 . 1 . . . . . . . . 6613 1 1241 . 1 1 141 141 THR N N 15 120.982 0.05 . 1 . . . . . . . . 6613 1 1242 . 1 1 141 141 THR H H 1 9.101 0.005 . 1 . . . . . . . . 6613 1 1243 . 1 1 141 141 THR C C 13 170.736 0.05 . 1 . . . . . . . . 6613 1 1244 . 1 1 141 141 THR CA C 13 60.934 0.05 . 1 . . . . . . . . 6613 1 1245 . 1 1 141 141 THR HA H 1 4.815 0.005 . 1 . . . . . . . . 6613 1 1246 . 1 1 141 141 THR CB C 13 70.778 0.05 . 1 . . . . . . . . 6613 1 1247 . 1 1 141 141 THR HB H 1 4.005 0.005 . 1 . . . . . . . . 6613 1 1248 . 1 1 141 141 THR CG2 C 13 19.944 0.05 . 1 . . . . . . . . 6613 1 1249 . 1 1 141 141 THR HG21 H 1 0.952 0.005 . 1 . . . . . . . . 6613 1 1250 . 1 1 141 141 THR HG22 H 1 0.952 0.005 . 1 . . . . . . . . 6613 1 1251 . 1 1 141 141 THR HG23 H 1 0.952 0.005 . 1 . . . . . . . . 6613 1 1252 . 1 1 142 142 MET N N 15 117.687 0.05 . 1 . . . . . . . . 6613 1 1253 . 1 1 142 142 MET H H 1 7.749 0.005 . 1 . . . . . . . . 6613 1 1254 . 1 1 142 142 MET C C 13 174.273 0.05 . 1 . . . . . . . . 6613 1 1255 . 1 1 142 142 MET CA C 13 54.225 0.05 . 1 . . . . . . . . 6613 1 1256 . 1 1 142 142 MET HA H 1 4.782 0.005 . 1 . . . . . . . . 6613 1 1257 . 1 1 142 142 MET CB C 13 33.513 0.05 . 1 . . . . . . . . 6613 1 1258 . 1 1 142 142 MET HB2 H 1 2.106 0.005 . 2 . . . . . . . . 6613 1 1259 . 1 1 142 142 MET HB3 H 1 2.195 0.005 . 2 . . . . . . . . 6613 1 1260 . 1 1 142 142 MET CG C 13 32.839 0.05 . 1 . . . . . . . . 6613 1 1261 . 1 1 142 142 MET CE C 13 17.307 0.05 . 1 . . . . . . . . 6613 1 1262 . 1 1 142 142 MET HE1 H 1 1.816 0.005 . 1 . . . . . . . . 6613 1 1263 . 1 1 142 142 MET HE2 H 1 1.816 0.005 . 1 . . . . . . . . 6613 1 1264 . 1 1 142 142 MET HE3 H 1 1.816 0.005 . 1 . . . . . . . . 6613 1 1265 . 1 1 143 143 GLY N N 15 107.681 0.05 . 1 . . . . . . . . 6613 1 1266 . 1 1 143 143 GLY H H 1 8.175 0.005 . 1 . . . . . . . . 6613 1 1267 . 1 1 143 143 GLY C C 13 172.215 0.05 . 1 . . . . . . . . 6613 1 1268 . 1 1 143 143 GLY CA C 13 45.654 0.05 . 1 . . . . . . . . 6613 1 1269 . 1 1 143 143 GLY HA2 H 1 4.043 0.005 . 2 . . . . . . . . 6613 1 1270 . 1 1 143 143 GLY HA3 H 1 4.181 0.005 . 2 . . . . . . . . 6613 1 1271 . 1 1 144 144 GLY N N 15 108.975 0.05 . 1 . . . . . . . . 6613 1 1272 . 1 1 144 144 GLY H H 1 8.150 0.005 . 1 . . . . . . . . 6613 1 1273 . 1 1 144 144 GLY C C 13 173.835 0.05 . 1 . . . . . . . . 6613 1 1274 . 1 1 144 144 GLY CA C 13 44.599 0.05 . 1 . . . . . . . . 6613 1 1275 . 1 1 144 144 GLY HA2 H 1 4.050 0.005 . 2 . . . . . . . . 6613 1 1276 . 1 1 144 144 GLY HA3 H 1 4.232 0.005 . 2 . . . . . . . . 6613 1 1277 . 1 1 145 145 GLU N N 15 121.653 0.05 . 1 . . . . . . . . 6613 1 1278 . 1 1 145 145 GLU H H 1 8.949 0.005 . 1 . . . . . . . . 6613 1 1279 . 1 1 145 145 GLU C C 13 176.621 0.05 . 1 . . . . . . . . 6613 1 1280 . 1 1 145 145 GLU CA C 13 57.434 0.05 . 1 . . . . . . . . 6613 1 1281 . 1 1 145 145 GLU HA H 1 4.177 0.005 . 1 . . . . . . . . 6613 1 1282 . 1 1 145 145 GLU CB C 13 28.080 0.05 . 1 . . . . . . . . 6613 1 1283 . 1 1 145 145 GLU HB2 H 1 1.986 0.005 . 2 . . . . . . . . 6613 1 1284 . 1 1 145 145 GLU HB3 H 1 2.086 0.005 . 2 . . . . . . . . 6613 1 1285 . 1 1 145 145 GLU CG C 13 36.381 0.05 . 1 . . . . . . . . 6613 1 1286 . 1 1 145 145 GLU HG2 H 1 2.251 0.005 . 1 . . . . . . . . 6613 1 1287 . 1 1 145 145 GLU HG3 H 1 2.251 0.005 . 1 . . . . . . . . 6613 1 1288 . 1 1 146 146 GLY N N 15 112.370 0.05 . 1 . . . . . . . . 6613 1 1289 . 1 1 146 146 GLY H H 1 8.622 0.005 . 1 . . . . . . . . 6613 1 1290 . 1 1 146 146 GLY C C 13 174.475 0.05 . 1 . . . . . . . . 6613 1 1291 . 1 1 146 146 GLY CA C 13 46.008 0.05 . 1 . . . . . . . . 6613 1 1292 . 1 1 146 146 GLY HA2 H 1 3.717 0.005 . 2 . . . . . . . . 6613 1 1293 . 1 1 146 146 GLY HA3 H 1 4.143 0.005 . 2 . . . . . . . . 6613 1 1294 . 1 1 147 147 VAL N N 15 117.024 0.05 . 1 . . . . . . . . 6613 1 1295 . 1 1 147 147 VAL H H 1 7.376 0.005 . 1 . . . . . . . . 6613 1 1296 . 1 1 147 147 VAL C C 13 173.698 0.05 . 1 . . . . . . . . 6613 1 1297 . 1 1 147 147 VAL CA C 13 60.050 0.05 . 1 . . . . . . . . 6613 1 1298 . 1 1 147 147 VAL HA H 1 5.009 0.005 . 1 . . . . . . . . 6613 1 1299 . 1 1 147 147 VAL CB C 13 35.702 0.05 . 1 . . . . . . . . 6613 1 1300 . 1 1 147 147 VAL HB H 1 1.848 0.005 . 1 . . . . . . . . 6613 1 1301 . 1 1 147 147 VAL CG1 C 13 20.020 0.05 . 1 . . . . . . . . 6613 1 1302 . 1 1 147 147 VAL HG11 H 1 0.722 0.005 . 1 . . . . . . . . 6613 1 1303 . 1 1 147 147 VAL HG12 H 1 0.722 0.005 . 1 . . . . . . . . 6613 1 1304 . 1 1 147 147 VAL HG13 H 1 0.722 0.005 . 1 . . . . . . . . 6613 1 1305 . 1 1 147 147 VAL CG2 C 13 21.614 0.05 . 1 . . . . . . . . 6613 1 1306 . 1 1 147 147 VAL HG21 H 1 0.778 0.005 . 1 . . . . . . . . 6613 1 1307 . 1 1 147 147 VAL HG22 H 1 0.778 0.005 . 1 . . . . . . . . 6613 1 1308 . 1 1 147 147 VAL HG23 H 1 0.778 0.005 . 1 . . . . . . . . 6613 1 1309 . 1 1 148 148 VAL N N 15 123.028 0.05 . 1 . . . . . . . . 6613 1 1310 . 1 1 148 148 VAL H H 1 8.732 0.005 . 1 . . . . . . . . 6613 1 1311 . 1 1 148 148 VAL C C 13 171.655 0.05 . 1 . . . . . . . . 6613 1 1312 . 1 1 148 148 VAL CA C 13 59.898 0.05 . 1 . . . . . . . . 6613 1 1313 . 1 1 148 148 VAL HA H 1 4.272 0.005 . 1 . . . . . . . . 6613 1 1314 . 1 1 148 148 VAL CB C 13 34.752 0.05 . 1 . . . . . . . . 6613 1 1315 . 1 1 148 148 VAL HB H 1 1.372 0.005 . 1 . . . . . . . . 6613 1 1316 . 1 1 148 148 VAL CG1 C 13 18.962 0.05 . 1 . . . . . . . . 6613 1 1317 . 1 1 148 148 VAL HG11 H 1 0.316 0.005 . 1 . . . . . . . . 6613 1 1318 . 1 1 148 148 VAL HG12 H 1 0.316 0.005 . 1 . . . . . . . . 6613 1 1319 . 1 1 148 148 VAL HG13 H 1 0.316 0.005 . 1 . . . . . . . . 6613 1 1320 . 1 1 148 148 VAL CG2 C 13 21.673 0.05 . 1 . . . . . . . . 6613 1 1321 . 1 1 148 148 VAL HG21 H 1 0.196 0.005 . 1 . . . . . . . . 6613 1 1322 . 1 1 148 148 VAL HG22 H 1 0.196 0.005 . 1 . . . . . . . . 6613 1 1323 . 1 1 148 148 VAL HG23 H 1 0.196 0.005 . 1 . . . . . . . . 6613 1 1324 . 1 1 149 149 GLY N N 15 111.741 0.05 . 1 . . . . . . . . 6613 1 1325 . 1 1 149 149 GLY H H 1 7.974 0.005 . 1 . . . . . . . . 6613 1 1326 . 1 1 149 149 GLY C C 13 172.984 0.05 . 1 . . . . . . . . 6613 1 1327 . 1 1 149 149 GLY CA C 13 43.142 0.05 . 1 . . . . . . . . 6613 1 1328 . 1 1 149 149 GLY HA2 H 1 2.976 0.005 . 2 . . . . . . . . 6613 1 1329 . 1 1 149 149 GLY HA3 H 1 5.518 0.005 . 2 . . . . . . . . 6613 1 1330 . 1 1 150 150 PHE N N 15 121.542 0.05 . 1 . . . . . . . . 6613 1 1331 . 1 1 150 150 PHE H H 1 9.717 0.005 . 1 . . . . . . . . 6613 1 1332 . 1 1 150 150 PHE C C 13 174.257 0.05 . 1 . . . . . . . . 6613 1 1333 . 1 1 150 150 PHE CA C 13 55.072 0.05 . 1 . . . . . . . . 6613 1 1334 . 1 1 150 150 PHE HA H 1 5.075 0.005 . 1 . . . . . . . . 6613 1 1335 . 1 1 150 150 PHE CB C 13 41.543 0.05 . 1 . . . . . . . . 6613 1 1336 . 1 1 150 150 PHE HB2 H 1 2.274 0.005 . 2 . . . . . . . . 6613 1 1337 . 1 1 150 150 PHE HB3 H 1 2.516 0.005 . 2 . . . . . . . . 6613 1 1338 . 1 1 150 150 PHE CD1 C 13 132.234 0.05 . 1 . . . . . . . . 6613 1 1339 . 1 1 150 150 PHE CD2 C 13 132.234 0.05 . 1 . . . . . . . . 6613 1 1340 . 1 1 150 150 PHE HD1 H 1 6.587 0.005 . 1 . . . . . . . . 6613 1 1341 . 1 1 150 150 PHE HD2 H 1 6.587 0.005 . 1 . . . . . . . . 6613 1 1342 . 1 1 150 150 PHE CE1 C 13 132.214 0.05 . 1 . . . . . . . . 6613 1 1343 . 1 1 150 150 PHE CE2 C 13 132.214 0.05 . 1 . . . . . . . . 6613 1 1344 . 1 1 150 150 PHE HE1 H 1 6.684 0.005 . 1 . . . . . . . . 6613 1 1345 . 1 1 150 150 PHE HE2 H 1 6.684 0.005 . 1 . . . . . . . . 6613 1 1346 . 1 1 151 151 ALA N N 15 128.285 0.05 . 1 . . . . . . . . 6613 1 1347 . 1 1 151 151 ALA H H 1 9.793 0.005 . 1 . . . . . . . . 6613 1 1348 . 1 1 151 151 ALA C C 13 175.917 0.05 . 1 . . . . . . . . 6613 1 1349 . 1 1 151 151 ALA CA C 13 51.430 0.05 . 1 . . . . . . . . 6613 1 1350 . 1 1 151 151 ALA HA H 1 4.930 0.005 . 1 . . . . . . . . 6613 1 1351 . 1 1 151 151 ALA CB C 13 18.775 0.05 . 1 . . . . . . . . 6613 1 1352 . 1 1 151 151 ALA HB1 H 1 1.463 0.005 . 1 . . . . . . . . 6613 1 1353 . 1 1 151 151 ALA HB2 H 1 1.463 0.005 . 1 . . . . . . . . 6613 1 1354 . 1 1 151 151 ALA HB3 H 1 1.463 0.005 . 1 . . . . . . . . 6613 1 1355 . 1 1 152 152 ASP N N 15 125.980 0.05 . 1 . . . . . . . . 6613 1 1356 . 1 1 152 152 ASP H H 1 8.163 0.005 . 1 . . . . . . . . 6613 1 1357 . 1 1 152 152 ASP C C 13 178.147 0.05 . 1 . . . . . . . . 6613 1 1358 . 1 1 152 152 ASP CA C 13 54.956 0.05 . 1 . . . . . . . . 6613 1 1359 . 1 1 152 152 ASP HA H 1 4.684 0.005 . 1 . . . . . . . . 6613 1 1360 . 1 1 152 152 ASP CB C 13 42.430 0.05 . 1 . . . . . . . . 6613 1 1361 . 1 1 152 152 ASP HB2 H 1 2.345 0.005 . 2 . . . . . . . . 6613 1 1362 . 1 1 152 152 ASP HB3 H 1 2.858 0.005 . 2 . . . . . . . . 6613 1 1363 . 1 1 153 153 VAL N N 15 117.557 0.05 . 1 . . . . . . . . 6613 1 1364 . 1 1 153 153 VAL H H 1 8.751 0.005 . 1 . . . . . . . . 6613 1 1365 . 1 1 153 153 VAL C C 13 177.091 0.05 . 1 . . . . . . . . 6613 1 1366 . 1 1 153 153 VAL CA C 13 60.139 0.05 . 1 . . . . . . . . 6613 1 1367 . 1 1 153 153 VAL HA H 1 4.535 0.005 . 1 . . . . . . . . 6613 1 1368 . 1 1 153 153 VAL CB C 13 32.472 0.05 . 1 . . . . . . . . 6613 1 1369 . 1 1 153 153 VAL HB H 1 2.341 0.005 . 1 . . . . . . . . 6613 1 1370 . 1 1 153 153 VAL CG1 C 13 19.384 0.05 . 1 . . . . . . . . 6613 1 1371 . 1 1 153 153 VAL HG21 H 1 0.466 0.005 . 1 . . . . . . . . 6613 1 1372 . 1 1 153 153 VAL HG22 H 1 0.466 0.005 . 1 . . . . . . . . 6613 1 1373 . 1 1 153 153 VAL HG23 H 1 0.466 0.005 . 1 . . . . . . . . 6613 1 1374 . 1 1 153 153 VAL CG2 C 13 21.834 0.05 . 1 . . . . . . . . 6613 1 1375 . 1 1 153 153 VAL HG11 H 1 0.799 0.005 . 1 . . . . . . . . 6613 1 1376 . 1 1 153 153 VAL HG12 H 1 0.799 0.005 . 1 . . . . . . . . 6613 1 1377 . 1 1 153 153 VAL HG13 H 1 0.799 0.005 . 1 . . . . . . . . 6613 1 1378 . 1 1 154 154 ARG N N 15 120.261 0.05 . 1 . . . . . . . . 6613 1 1379 . 1 1 154 154 ARG H H 1 8.734 0.005 . 1 . . . . . . . . 6613 1 1380 . 1 1 154 154 ARG C C 13 176.240 0.05 . 1 . . . . . . . . 6613 1 1381 . 1 1 154 154 ARG CA C 13 59.583 0.05 . 1 . . . . . . . . 6613 1 1382 . 1 1 154 154 ARG HA H 1 3.865 0.005 . 1 . . . . . . . . 6613 1 1383 . 1 1 154 154 ARG CB C 13 30.642 0.05 . 1 . . . . . . . . 6613 1 1384 . 1 1 154 154 ARG HB2 H 1 2.044 0.005 . 2 . . . . . . . . 6613 1 1385 . 1 1 154 154 ARG HB3 H 1 2.142 0.005 . 2 . . . . . . . . 6613 1 1386 . 1 1 154 154 ARG CG C 13 26.930 0.05 . 1 . . . . . . . . 6613 1 1387 . 1 1 154 154 ARG HG2 H 1 2.155 0.005 . 2 . . . . . . . . 6613 1 1388 . 1 1 154 154 ARG HG3 H 1 2.323 0.005 . 2 . . . . . . . . 6613 1 1389 . 1 1 154 154 ARG CD C 13 44.498 0.05 . 1 . . . . . . . . 6613 1 1390 . 1 1 154 154 ARG HD2 H 1 3.253 0.005 . 2 . . . . . . . . 6613 1 1391 . 1 1 154 154 ARG HD3 H 1 3.301 0.005 . 2 . . . . . . . . 6613 1 1392 . 1 1 155 155 ASP N N 15 112.097 0.05 . 1 . . . . . . . . 6613 1 1393 . 1 1 155 155 ASP H H 1 9.047 0.005 . 1 . . . . . . . . 6613 1 1394 . 1 1 155 155 ASP C C 13 177.404 0.05 . 1 . . . . . . . . 6613 1 1395 . 1 1 155 155 ASP CA C 13 53.401 0.05 . 1 . . . . . . . . 6613 1 1396 . 1 1 155 155 ASP HA H 1 4.534 0.005 . 1 . . . . . . . . 6613 1 1397 . 1 1 155 155 ASP CB C 13 39.534 0.05 . 1 . . . . . . . . 6613 1 1398 . 1 1 155 155 ASP HB2 H 1 2.583 0.005 . 2 . . . . . . . . 6613 1 1399 . 1 1 155 155 ASP HB3 H 1 2.764 0.005 . 2 . . . . . . . . 6613 1 1400 . 1 1 156 156 LEU N N 15 124.576 0.05 . 1 . . . . . . . . 6613 1 1401 . 1 1 156 156 LEU H H 1 7.637 0.005 . 1 . . . . . . . . 6613 1 1402 . 1 1 156 156 LEU C C 13 176.889 0.05 . 1 . . . . . . . . 6613 1 1403 . 1 1 156 156 LEU CA C 13 53.061 0.05 . 1 . . . . . . . . 6613 1 1404 . 1 1 156 156 LEU HA H 1 4.003 0.005 . 1 . . . . . . . . 6613 1 1405 . 1 1 156 156 LEU CB C 13 37.777 0.05 . 1 . . . . . . . . 6613 1 1406 . 1 1 156 156 LEU HB2 H 1 1.540 0.005 . 2 . . . . . . . . 6613 1 1407 . 1 1 156 156 LEU HB3 H 1 1.569 0.005 . 2 . . . . . . . . 6613 1 1408 . 1 1 156 156 LEU CG C 13 25.662 0.05 . 1 . . . . . . . . 6613 1 1409 . 1 1 156 156 LEU HG H 1 1.202 0.005 . 1 . . . . . . . . 6613 1 1410 . 1 1 156 156 LEU CD1 C 13 22.516 0.05 . 1 . . . . . . . . 6613 1 1411 . 1 1 156 156 LEU HD21 H 1 0.138 0.005 . 1 . . . . . . . . 6613 1 1412 . 1 1 156 156 LEU HD22 H 1 0.138 0.005 . 1 . . . . . . . . 6613 1 1413 . 1 1 156 156 LEU HD23 H 1 0.138 0.005 . 1 . . . . . . . . 6613 1 1414 . 1 1 156 156 LEU CD2 C 13 25.840 0.05 . 1 . . . . . . . . 6613 1 1415 . 1 1 156 156 LEU HD11 H 1 0.439 0.005 . 1 . . . . . . . . 6613 1 1416 . 1 1 156 156 LEU HD12 H 1 0.439 0.005 . 1 . . . . . . . . 6613 1 1417 . 1 1 156 156 LEU HD13 H 1 0.439 0.005 . 1 . . . . . . . . 6613 1 1418 . 1 1 157 157 LEU N N 15 120.449 0.05 . 1 . . . . . . . . 6613 1 1419 . 1 1 157 157 LEU H H 1 7.629 0.005 . 1 . . . . . . . . 6613 1 1420 . 1 1 157 157 LEU C C 13 177.682 0.05 . 1 . . . . . . . . 6613 1 1421 . 1 1 157 157 LEU CA C 13 57.234 0.05 . 1 . . . . . . . . 6613 1 1422 . 1 1 157 157 LEU HA H 1 3.708 0.005 . 1 . . . . . . . . 6613 1 1423 . 1 1 157 157 LEU CB C 13 41.010 0.05 . 1 . . . . . . . . 6613 1 1424 . 1 1 157 157 LEU HB2 H 1 1.489 0.005 . 2 . . . . . . . . 6613 1 1425 . 1 1 157 157 LEU HB3 H 1 1.707 0.005 . 2 . . . . . . . . 6613 1 1426 . 1 1 157 157 LEU CG C 13 26.973 0.05 . 1 . . . . . . . . 6613 1 1427 . 1 1 157 157 LEU HG H 1 1.560 0.005 . 1 . . . . . . . . 6613 1 1428 . 1 1 157 157 LEU CD1 C 13 22.177 0.05 . 1 . . . . . . . . 6613 1 1429 . 1 1 157 157 LEU HD21 H 1 0.700 0.005 . 1 . . . . . . . . 6613 1 1430 . 1 1 157 157 LEU HD22 H 1 0.700 0.005 . 1 . . . . . . . . 6613 1 1431 . 1 1 157 157 LEU HD23 H 1 0.700 0.005 . 1 . . . . . . . . 6613 1 1432 . 1 1 157 157 LEU CD2 C 13 25.381 0.05 . 1 . . . . . . . . 6613 1 1433 . 1 1 157 157 LEU HD11 H 1 0.922 0.005 . 1 . . . . . . . . 6613 1 1434 . 1 1 157 157 LEU HD12 H 1 0.922 0.005 . 1 . . . . . . . . 6613 1 1435 . 1 1 157 157 LEU HD13 H 1 0.922 0.005 . 1 . . . . . . . . 6613 1 1436 . 1 1 158 158 TRP N N 15 115.728 0.05 . 1 . . . . . . . . 6613 1 1437 . 1 1 158 158 TRP H H 1 7.160 0.005 . 1 . . . . . . . . 6613 1 1438 . 1 1 158 158 TRP C C 13 176.915 0.05 . 1 . . . . . . . . 6613 1 1439 . 1 1 158 158 TRP CA C 13 55.736 0.05 . 1 . . . . . . . . 6613 1 1440 . 1 1 158 158 TRP HA H 1 4.440 0.005 . 1 . . . . . . . . 6613 1 1441 . 1 1 158 158 TRP CB C 13 27.291 0.05 . 1 . . . . . . . . 6613 1 1442 . 1 1 158 158 TRP HB2 H 1 3.011 0.005 . 2 . . . . . . . . 6613 1 1443 . 1 1 158 158 TRP HB3 H 1 3.502 0.005 . 2 . . . . . . . . 6613 1 1444 . 1 1 158 158 TRP CD1 C 13 127.732 0.05 . 1 . . . . . . . . 6613 1 1445 . 1 1 158 158 TRP HD1 H 1 7.307 0.005 . 1 . . . . . . . . 6613 1 1446 . 1 1 158 158 TRP NE1 N 15 129.714 0.05 . 1 . . . . . . . . 6613 1 1447 . 1 1 158 158 TRP HE1 H 1 9.402 0.005 . 1 . . . . . . . . 6613 1 1448 . 1 1 158 158 TRP CE3 C 13 121.000 0.05 . 1 . . . . . . . . 6613 1 1449 . 1 1 158 158 TRP HE3 H 1 7.035 0.005 . 1 . . . . . . . . 6613 1 1450 . 1 1 158 158 TRP CZ2 C 13 113.294 0.05 . 1 . . . . . . . . 6613 1 1451 . 1 1 158 158 TRP HZ2 H 1 5.993 0.005 . 1 . . . . . . . . 6613 1 1452 . 1 1 158 158 TRP CZ3 C 13 121.938 0.05 . 1 . . . . . . . . 6613 1 1453 . 1 1 158 158 TRP HZ3 H 1 6.183 0.005 . 1 . . . . . . . . 6613 1 1454 . 1 1 158 158 TRP CH2 C 13 123.580 0.05 . 1 . . . . . . . . 6613 1 1455 . 1 1 158 158 TRP HH2 H 1 6.489 0.005 . 1 . . . . . . . . 6613 1 1456 . 1 1 159 159 LEU N N 15 121.113 0.05 . 1 . . . . . . . . 6613 1 1457 . 1 1 159 159 LEU H H 1 6.619 0.005 . 1 . . . . . . . . 6613 1 1458 . 1 1 159 159 LEU C C 13 176.633 0.05 . 1 . . . . . . . . 6613 1 1459 . 1 1 159 159 LEU CA C 13 56.498 0.05 . 1 . . . . . . . . 6613 1 1460 . 1 1 159 159 LEU HA H 1 3.653 0.005 . 1 . . . . . . . . 6613 1 1461 . 1 1 159 159 LEU CB C 13 41.945 0.05 . 1 . . . . . . . . 6613 1 1462 . 1 1 159 159 LEU HB2 H 1 1.040 0.005 . 2 . . . . . . . . 6613 1 1463 . 1 1 159 159 LEU HB3 H 1 1.218 0.005 . 2 . . . . . . . . 6613 1 1464 . 1 1 159 159 LEU CG C 13 26.696 0.05 . 1 . . . . . . . . 6613 1 1465 . 1 1 159 159 LEU HG H 1 0.244 0.005 . 1 . . . . . . . . 6613 1 1466 . 1 1 159 159 LEU CD1 C 13 23.246 0.05 . 1 . . . . . . . . 6613 1 1467 . 1 1 159 159 LEU HD21 H 1 -0.431 0.005 . 1 . . . . . . . . 6613 1 1468 . 1 1 159 159 LEU HD22 H 1 -0.431 0.005 . 1 . . . . . . . . 6613 1 1469 . 1 1 159 159 LEU HD23 H 1 -0.431 0.005 . 1 . . . . . . . . 6613 1 1470 . 1 1 159 159 LEU CD2 C 13 26.528 0.05 . 1 . . . . . . . . 6613 1 1471 . 1 1 159 159 LEU HD11 H 1 0.232 0.005 . 1 . . . . . . . . 6613 1 1472 . 1 1 159 159 LEU HD12 H 1 0.232 0.005 . 1 . . . . . . . . 6613 1 1473 . 1 1 159 159 LEU HD13 H 1 0.232 0.005 . 1 . . . . . . . . 6613 1 1474 . 1 1 160 160 GLU N N 15 113.986 0.05 . 1 . . . . . . . . 6613 1 1475 . 1 1 160 160 GLU H H 1 7.204 0.005 . 1 . . . . . . . . 6613 1 1476 . 1 1 160 160 GLU C C 13 176.363 0.05 . 1 . . . . . . . . 6613 1 1477 . 1 1 160 160 GLU CA C 13 55.693 0.05 . 1 . . . . . . . . 6613 1 1478 . 1 1 160 160 GLU HA H 1 4.384 0.005 . 1 . . . . . . . . 6613 1 1479 . 1 1 160 160 GLU CB C 13 31.725 0.05 . 1 . . . . . . . . 6613 1 1480 . 1 1 160 160 GLU HB2 H 1 1.713 0.005 . 2 . . . . . . . . 6613 1 1481 . 1 1 160 160 GLU HB3 H 1 2.157 0.005 . 2 . . . . . . . . 6613 1 1482 . 1 1 160 160 GLU CG C 13 37.293 0.05 . 1 . . . . . . . . 6613 1 1483 . 1 1 160 160 GLU HG2 H 1 2.011 0.005 . 2 . . . . . . . . 6613 1 1484 . 1 1 160 160 GLU HG3 H 1 2.079 0.005 . 2 . . . . . . . . 6613 1 1485 . 1 1 161 161 ASP N N 15 120.598 0.05 . 1 . . . . . . . . 6613 1 1486 . 1 1 161 161 ASP H H 1 7.981 0.005 . 1 . . . . . . . . 6613 1 1487 . 1 1 161 161 ASP C C 13 176.321 0.05 . 1 . . . . . . . . 6613 1 1488 . 1 1 161 161 ASP CA C 13 54.831 0.05 . 1 . . . . . . . . 6613 1 1489 . 1 1 161 161 ASP HA H 1 4.682 0.005 . 1 . . . . . . . . 6613 1 1490 . 1 1 161 161 ASP CB C 13 41.345 0.05 . 1 . . . . . . . . 6613 1 1491 . 1 1 161 161 ASP HB2 H 1 2.676 0.005 . 2 . . . . . . . . 6613 1 1492 . 1 1 161 161 ASP HB3 H 1 2.795 0.005 . 2 . . . . . . . . 6613 1 1493 . 1 1 162 162 ASP N N 15 121.736 0.05 . 1 . . . . . . . . 6613 1 1494 . 1 1 162 162 ASP H H 1 8.428 0.005 . 1 . . . . . . . . 6613 1 1495 . 1 1 162 162 ASP C C 13 176.289 0.05 . 1 . . . . . . . . 6613 1 1496 . 1 1 162 162 ASP CA C 13 54.553 0.05 . 1 . . . . . . . . 6613 1 1497 . 1 1 162 162 ASP HA H 1 4.658 0.005 . 1 . . . . . . . . 6613 1 1498 . 1 1 162 162 ASP CB C 13 41.233 0.05 . 1 . . . . . . . . 6613 1 1499 . 1 1 162 162 ASP HB2 H 1 2.752 0.005 . 1 . . . . . . . . 6613 1 1500 . 1 1 162 162 ASP HB3 H 1 2.752 0.005 . 1 . . . . . . . . 6613 1 1501 . 1 1 163 163 ALA N N 15 124.020 0.05 . 1 . . . . . . . . 6613 1 1502 . 1 1 163 163 ALA H H 1 8.246 0.005 . 1 . . . . . . . . 6613 1 1503 . 1 1 163 163 ALA C C 13 177.828 0.05 . 1 . . . . . . . . 6613 1 1504 . 1 1 163 163 ALA CA C 13 52.646 0.05 . 1 . . . . . . . . 6613 1 1505 . 1 1 163 163 ALA HA H 1 4.362 0.005 . 1 . . . . . . . . 6613 1 1506 . 1 1 163 163 ALA CB C 13 19.301 0.05 . 1 . . . . . . . . 6613 1 1507 . 1 1 163 163 ALA HB1 H 1 1.433 0.005 . 1 . . . . . . . . 6613 1 1508 . 1 1 163 163 ALA HB2 H 1 1.433 0.005 . 1 . . . . . . . . 6613 1 1509 . 1 1 163 163 ALA HB3 H 1 1.433 0.005 . 1 . . . . . . . . 6613 1 1510 . 1 1 164 164 MET N N 15 119.347 0.05 . 1 . . . . . . . . 6613 1 1511 . 1 1 164 164 MET H H 1 8.268 0.005 . 1 . . . . . . . . 6613 1 1512 . 1 1 164 164 MET C C 13 176.225 0.05 . 1 . . . . . . . . 6613 1 1513 . 1 1 164 164 MET CA C 13 55.594 0.05 . 1 . . . . . . . . 6613 1 1514 . 1 1 164 164 MET HA H 1 4.456 0.005 . 1 . . . . . . . . 6613 1 1515 . 1 1 164 164 MET CB C 13 33.041 0.05 . 1 . . . . . . . . 6613 1 1516 . 1 1 164 164 MET HB2 H 1 2.072 0.005 . 1 . . . . . . . . 6613 1 1517 . 1 1 164 164 MET HB3 H 1 2.072 0.005 . 1 . . . . . . . . 6613 1 1518 . 1 1 164 164 MET CG C 13 32.261 0.05 . 1 . . . . . . . . 6613 1 1519 . 1 1 164 164 MET HG2 H 1 2.554 0.005 . 2 . . . . . . . . 6613 1 1520 . 1 1 164 164 MET HG3 H 1 2.616 0.005 . 2 . . . . . . . . 6613 1 1521 . 1 1 164 164 MET CE C 13 17.307 0.05 . 1 . . . . . . . . 6613 1 1522 . 1 1 164 164 MET HE1 H 1 1.816 0.005 . 1 . . . . . . . . 6613 1 1523 . 1 1 164 164 MET HE2 H 1 1.816 0.005 . 1 . . . . . . . . 6613 1 1524 . 1 1 164 164 MET HE3 H 1 1.816 0.005 . 1 . . . . . . . . 6613 1 1525 . 1 1 165 165 GLU N N 15 122.697 0.05 . 1 . . . . . . . . 6613 1 1526 . 1 1 165 165 GLU H H 1 8.367 0.005 . 1 . . . . . . . . 6613 1 1527 . 1 1 165 165 GLU C C 13 175.579 0.05 . 1 . . . . . . . . 6613 1 1528 . 1 1 165 165 GLU CA C 13 56.641 0.05 . 1 . . . . . . . . 6613 1 1529 . 1 1 165 165 GLU HA H 1 4.308 0.005 . 1 . . . . . . . . 6613 1 1530 . 1 1 165 165 GLU CB C 13 30.277 0.05 . 1 . . . . . . . . 6613 1 1531 . 1 1 165 165 GLU HB2 H 1 1.940 0.005 . 2 . . . . . . . . 6613 1 1532 . 1 1 165 165 GLU HB3 H 1 2.082 0.005 . 2 . . . . . . . . 6613 1 1533 . 1 1 165 165 GLU CG C 13 36.417 0.05 . 1 . . . . . . . . 6613 1 1534 . 1 1 165 165 GLU HG2 H 1 2.250 0.005 . 2 . . . . . . . . 6613 1 1535 . 1 1 165 165 GLU HG3 H 1 2.299 0.005 . 2 . . . . . . . . 6613 1 1536 . 1 1 166 166 GLN N N 15 126.675 0.05 . 1 . . . . . . . . 6613 1 1537 . 1 1 166 166 GLN H H 1 8.006 0.005 . 1 . . . . . . . . 6613 1 1538 . 1 1 166 166 GLN C C 13 180.604 0.05 . 1 . . . . . . . . 6613 1 1539 . 1 1 166 166 GLN CA C 13 57.371 0.05 . 1 . . . . . . . . 6613 1 1540 . 1 1 166 166 GLN HA H 1 4.164 0.005 . 1 . . . . . . . . 6613 1 1541 . 1 1 166 166 GLN CB C 13 30.488 0.05 . 1 . . . . . . . . 6613 1 1542 . 1 1 166 166 GLN HB2 H 1 1.897 0.005 . 2 . . . . . . . . 6613 1 1543 . 1 1 166 166 GLN HB3 H 1 2.099 0.005 . 2 . . . . . . . . 6613 1 1544 . 1 1 166 166 GLN CG C 13 34.395 0.05 . 1 . . . . . . . . 6613 1 1545 . 1 1 166 166 GLN HG2 H 1 2.248 0.005 . 1 . . . . . . . . 6613 1 1546 . 1 1 166 166 GLN HG3 H 1 2.248 0.005 . 1 . . . . . . . . 6613 1 stop_ save_